13,20-ditert-butyl-26-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-(4-tert-butyl-2-phenylphenyl)-9,9-dimethyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaene;13,20-ditert-butyl-26-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-dibenzofuran-1-yl-9,9-dimethyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaene;13,20-ditert-butyl-26-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-9,9-dimethyl-23-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaene

C208H228B3N9O — CID 165057700

IUPAC13,20-ditert-butyl-26-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-(4-tert-butyl-2-phenylphenyl)-9,9-dimethyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaene;13,20-ditert-butyl-26-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-dibenzofuran-1-yl-9,9-dimethyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaene;13,20-ditert-butyl-26-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-9,9-dimethyl-23-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaene
SMILESCC(C)(C)c1ccc(N2c3cc(C(C)(C)C)ccc3B3c4c2cc(N2c5ccc(C(C)(C)C)cc5C5(C)CCCCC25C)cc4-n2c4c(c5cc(C(C)(C)C)cc3c52)C(C)(C)c2ccccc2-4)c(-c2ccccc2)c1.CC(C)(C)c1ccc2c(c1)N(c1cccc3oc4ccccc4c13)c1cc(N3c4ccc(C(C)(C)C)cc4C4(C)CCCCC34C)cc3c1B2c1cc(C(C)(C)C)cc2c4c(n-3c12)-c1ccccc1C4(C)C.Cc1cc2c(cc1N1c3cc(C(C)(C)C)ccc3B3c4c1cc(N1c5ccc(C(C)(C)C)cc5C5(C)CCCCC15C)cc4-n1c4c(c5cc(C(C)(C)C)cc3c51)C(C)(C)c1ccccc1-4)C(C)(C)CCC2(C)C
InChIInChI=1S/C71H78BN3.C70H82BN3.C67H68BN3O/c1-65(2,3)44-29-32-56(50(36-44)43-24-18-17-19-25-43)73-58-40-46(67(7,8)9)28-31-54(58)72-55-39-47(68(10,11)12)37-51-61-64(49-26-20-21-27-52(49)69(61,13)14)74(63(51)55)60-42-48(41-59(73)62(60)72)75-57-33-30-45(66(4,5)6)38-53(57)70(15)34-22-23-35-71(70,75)16;1-41-33-49-50(67(13,14)32-31-66(49,11)12)40-55(41)72-56-37-43(64(5,6)7)25-27-52(56)71-53-36-44(65(8,9)10)34-47-59-62(46-23-19-20-24-48(46)68(59,15)16)73(61(47)53)58-39-45(38-57(72)60(58)71)74-54-28-26-42(63(2,3)4)35-51(54)69(17)29-21-22-30-70(69,74)18;1-62(2,3)39-28-30-50-47(34-39)66(12)31-18-19-32-67(66,13)71(50)42-37-53-59-54(38-42)70-60-45(58-61(70)43-21-14-16-23-46(43)65(58,10)11)33-41(64(7,8)9)35-49(60)68(59)48-29-27-40(63(4,5)6)36-52(48)69(53)51-24-20-26-56-57(51)44-22-15-17-25-55(44)72-56/h17-21,24-33,36-42H,22-23,34-35H2,1-16H3;19-20,23-28,33-40H,21-22,29-32H2,1-18H3;14-17,20-30,33-38H,18-19,31-32H2,1-13H3
InChIKeyQRTFDWAELWXNRR-UHFFFAOYSA-N
MW2902.61 g/mol
LogP50.07
Rot. Bonds7

About 13,20-ditert-butyl-26-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-(4-tert-butyl-2-phenylphenyl)-9,9-dimethyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaene;13,20-ditert-butyl-26-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-dibenzofuran-1-yl-9,9-dimethyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaene;13,20-ditert-butyl-26-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-9,9-dimethyl-23-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaene

13,20-ditert-butyl-26-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-(4-tert-butyl-2-phenylphenyl)-9,9-dimethyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaene;13,20-ditert-butyl-26-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-dibenzofuran-1-yl-9,9-dimethyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaene;13,20-ditert-butyl-26-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-9,9-dimethyl-23-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaene (PubChem CID 165057700) has the molecular formula C208H228B3N9O and a molecular weight of 2902.61 g/mol. Its IUPAC name is 13,20-ditert-butyl-26-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-(4-tert-butyl-2-phenylphenyl)-9,9-dimethyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaene;13,20-ditert-butyl-26-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-dibenzofuran-1-yl-9,9-dimethyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaene;13,20-ditert-butyl-26-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-9,9-dimethyl-23-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaene.

Molecular Properties

Compound Name13,20-ditert-butyl-26-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-(4-tert-butyl-2-phenylphenyl)-9,9-dimethyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaene;13,20-ditert-butyl-26-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-dibenzofuran-1-yl-9,9-dimethyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaene;13,20-ditert-butyl-26-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-9,9-dimethyl-23-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaene
PubChem CID165057700
Molecular FormulaC208H228B3N9O
Molecular Weight2902.61 g/mol
Exact Mass2900.83
IUPAC Name13,20-ditert-butyl-26-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-(4-tert-butyl-2-phenylphenyl)-9,9-dimethyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaene;13,20-ditert-butyl-26-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-dibenzofuran-1-yl-9,9-dimethyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaene;13,20-ditert-butyl-26-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-9,9-dimethyl-23-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaene
SMILESCC(C)(C)c1ccc(N2c3cc(C(C)(C)C)ccc3B3c4c2cc(N2c5ccc(C(C)(C)C)cc5C5(C)CCCCC25C)cc4-n2c4c(c5cc(C(C)(C)C)cc3c52)C(C)(C)c2ccccc2-4)c(-c2ccccc2)c1.CC(C)(C)c1ccc2c(c1)N(c1cccc3oc4ccccc4c13)c1cc(N3c4ccc(C(C)(C)C)cc4C4(C)CCCCC34C)cc3c1B2c1cc(C(C)(C)C)cc2c4c(n-3c12)-c1ccccc1C4(C)C.Cc1cc2c(cc1N1c3cc(C(C)(C)C)ccc3B3c4c1cc(N1c5ccc(C(C)(C)C)cc5C5(C)CCCCC15C)cc4-n1c4c(c5cc(C(C)(C)C)cc3c51)C(C)(C)c1ccccc1-4)C(C)(C)CCC2(C)C
InChIInChI=1S/C71H78BN3.C70H82BN3.C67H68BN3O/c1-65(2,3)44-29-32-56(50(36-44)43-24-18-17-19-25-43)73-58-40-46(67(7,8)9)28-31-54(58)72-55-39-47(68(10,11)12)37-51-61-64(49-26-20-21-27-52(49)69(61,13)14)74(63(51)55)60-42-48(41-59(73)62(60)72)75-57-33-30-45(66(4,5)6)38-53(57)70(15)34-22-23-35-71(70,75)16;1-41-33-49-50(67(13,14)32-31-66(49,11)12)40-55(41)72-56-37-43(64(5,6)7)25-27-52(56)71-53-36-44(65(8,9)10)34-47-59-62(46-23-19-20-24-48(46)68(59,15)16)73(61(47)53)58-39-45(38-57(72)60(58)71)74-54-28-26-42(63(2,3)4)35-51(54)69(17)29-21-22-30-70(69,74)18;1-62(2,3)39-28-30-50-47(34-39)66(12)31-18-19-32-67(66,13)71(50)42-37-53-59-54(38-42)70-60-45(58-61(70)43-21-14-16-23-46(43)65(58,10)11)33-41(64(7,8)9)35-49(60)68(59)48-29-27-40(63(4,5)6)36-52(48)69(53)51-24-20-26-56-57(51)44-22-15-17-25-55(44)72-56/h17-21,24-33,36-42H,22-23,34-35H2,1-16H3;19-20,23-28,33-40H,21-22,29-32H2,1-18H3;14-17,20-30,33-38H,18-19,31-32H2,1-13H3
InChIKeyQRTFDWAELWXNRR-UHFFFAOYSA-N
XLogP50.07
TPSA47.37 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms221
Complexity

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002902.61
LogP ≤ 550.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 13,20-ditert-butyl-26-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-(4-tert-butyl-2-phenylphenyl)-9,9-dimethyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaene;13,20-ditert-butyl-26-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-dibenzofuran-1-yl-9,9-dimethyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaene;13,20-ditert-butyl-26-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-9,9-dimethyl-23-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13,20-ditert-butyl-26-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-(4-tert-butyl-2-phenylphenyl)-9,9-dimethyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaene;13,20-ditert-butyl-26-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-dibenzofuran-1-yl-9,9-dimethyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaene;13,20-ditert-butyl-26-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-9,9-dimethyl-23-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaene?
The IUPAC name of 13,20-ditert-butyl-26-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-(4-tert-butyl-2-phenylphenyl)-9,9-dimethyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaene;13,20-ditert-butyl-26-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-dibenzofuran-1-yl-9,9-dimethyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaene;13,20-ditert-butyl-26-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-9,9-dimethyl-23-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaene (CID 165057700) is 13,20-ditert-butyl-26-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-(4-tert-butyl-2-phenylphenyl)-9,9-dimethyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaene;13,20-ditert-butyl-26-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-dibenzofuran-1-yl-9,9-dimethyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaene;13,20-ditert-butyl-26-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-9,9-dimethyl-23-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaene.
What is the SMILES notation for 13,20-ditert-butyl-26-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-(4-tert-butyl-2-phenylphenyl)-9,9-dimethyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaene;13,20-ditert-butyl-26-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-dibenzofuran-1-yl-9,9-dimethyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaene;13,20-ditert-butyl-26-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-9,9-dimethyl-23-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaene?
The canonical SMILES for 13,20-ditert-butyl-26-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-(4-tert-butyl-2-phenylphenyl)-9,9-dimethyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaene;13,20-ditert-butyl-26-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-dibenzofuran-1-yl-9,9-dimethyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaene;13,20-ditert-butyl-26-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-9,9-dimethyl-23-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaene is CC(C)(C)c1ccc(N2c3cc(C(C)(C)C)ccc3B3c4c2cc(N2c5ccc(C(C)(C)C)cc5C5(C)CCCCC25C)cc4-n2c4c(c5cc(C(C)(C)C)cc3c52)C(C)(C)c2ccccc2-4)c(-c2ccccc2)c1.CC(C)(C)c1ccc2c(c1)N(c1cccc3oc4ccccc4c13)c1cc(N3c4ccc(C(C)(C)C)cc4C4(C)CCCCC34C)cc3c1B2c1cc(C(C)(C)C)cc2c4c(n-3c12)-c1ccccc1C4(C)C.Cc1cc2c(cc1N1c3cc(C(C)(C)C)ccc3B3c4c1cc(N1c5ccc(C(C)(C)C)cc5C5(C)CCCCC15C)cc4-n1c4c(c5cc(C(C)(C)C)cc3c51)C(C)(C)c1ccccc1-4)C(C)(C)CCC2(C)C.
What is the InChIKey of 13,20-ditert-butyl-26-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-(4-tert-butyl-2-phenylphenyl)-9,9-dimethyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaene;13,20-ditert-butyl-26-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-dibenzofuran-1-yl-9,9-dimethyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaene;13,20-ditert-butyl-26-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-9,9-dimethyl-23-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaene?
The InChIKey is QRTFDWAELWXNRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H78BN3.C70H82BN3.C67H68BN3O/c1-65(2,3)44-29-32-56(50(36-44)43-24-18-17-19-25-43)73-58-40-46(67(7,8)9)28-31-54(58)72-55-39-47(68(10,11)12)37-51-61-64(49-26-20-21-27-52(49)69(61,13)14)74(63(51)55)60-42-48(41-59(73)62(60)72)75-57-33-30-45(66(4,5)6)38-53(57)70(15)34-22-23-35-71(70,75)16;1-41-33-49-50(67(13,14)32-31-66(49,11)12)40-55(41)72-56-37-43(64(5,6)7)25-27-52(56)71-53-36-44(65(8,9)10)34-47-59-62(46-23-19-20-24-48(46)68(59,15)16)73(61(47)53)58-39-45(38-57(72)60(58)71)74-54-28-26-42(63(2,3)4)35-51(54)69(17)29-21-22-30-70(69,74)18;1-62(2,3)39-28-30-50-47(34-39)66(12)31-18-19-32-67(66,13)71(50)42-37-53-59-54(38-42)70-60-45(58-61(70)43-21-14-16-23-46(43)65(58,10)11)33-41(64(7,8)9)35-49(60)68(59)48-29-27-40(63(4,5)6)36-52(48)69(53)51-24-20-26-56-57(51)44-22-15-17-25-55(44)72-56/h17-21,24-33,36-42H,22-23,34-35H2,1-16H3;19-20,23-28,33-40H,21-22,29-32H2,1-18H3;14-17,20-30,33-38H,18-19,31-32H2,1-13H3.
What are the key properties of 13,20-ditert-butyl-26-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-(4-tert-butyl-2-phenylphenyl)-9,9-dimethyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaene;13,20-ditert-butyl-26-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-dibenzofuran-1-yl-9,9-dimethyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaene;13,20-ditert-butyl-26-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-9,9-dimethyl-23-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaene?
13,20-ditert-butyl-26-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-(4-tert-butyl-2-phenylphenyl)-9,9-dimethyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaene;13,20-ditert-butyl-26-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-dibenzofuran-1-yl-9,9-dimethyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaene;13,20-ditert-butyl-26-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-9,9-dimethyl-23-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaene has a molecular weight of 2902.61 g/mol, XLogP of 50.07, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 13,20-ditert-butyl-26-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-(4-tert-butyl-2-phenylphenyl)-9,9-dimethyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaene;13,20-ditert-butyl-26-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-dibenzofuran-1-yl-9,9-dimethyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaene;13,20-ditert-butyl-26-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-9,9-dimethyl-23-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaene is sourced from PubChem (CID 165057700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).