20-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-(4-tert-butyl-2-phenylphenyl)-26-methyl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene;20-N,20-N,26-N,26-N-tetrakis(4-tert-butylphenyl)-23-dibenzofuran-1-yl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene-20,26-diamine;20-N,20-N,26-N,26-N-tetrakis(4-tert-butylphenyl)-23-dibenzofuran-4-yl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene-20,26-diamine

C217H200B3N11O5 — CID 165027710

About 20-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-(4-tert-butyl-2-phenylphenyl)-26-methyl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene;20-N,20-N,26-N,26-N-tetrakis(4-tert-butylphenyl)-23-dibenzofuran-1-yl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene-20,26-diamine;20-N,20-N,26-N,26-N-tetrakis(4-tert-butylphenyl)-23-dibenzofuran-4-yl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene-20,26-diamine

20-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-(4-tert-butyl-2-phenylphenyl)-26-methyl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene;20-N,20-N,26-N,26-N-tetrakis(4-tert-butylphenyl)-23-dibenzofuran-1-yl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene-20,26-diamine;20-N,20-N,26-N,26-N-tetrakis(4-tert-butylphenyl)-23-dibenzofuran-4-yl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene-20,26-diamine (PubChem CID 165027710) has the molecular formula C217H200B3N11O5 and a molecular weight of 3074.49 g/mol. Its IUPAC name is 20-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-(4-tert-butyl-2-phenylphenyl)-26-methyl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene;20-N,20-N,26-N,26-N-tetrakis(4-tert-butylphenyl)-23-dibenzofuran-1-yl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene-20,26-diamine;20-N,20-N,26-N,26-N-tetrakis(4-tert-butylphenyl)-23-dibenzofuran-4-yl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene-20,26-diamine.

Molecular Properties

• Compound Name: 20-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-(4-tert-butyl-2-phenylphenyl)-26-methyl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene;20-N,20-N,26-N,26-N-tetrakis(4-tert-butylphenyl)-23-dibenzofuran-1-yl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene-20,26-diamine;20-N,20-N,26-N,26-N-tetrakis(4-tert-butylphenyl)-23-dibenzofuran-4-yl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene-20,26-diamine
• PubChem CID: 165027710
• Molecular Formula: C217H200B3N11O5
• Molecular Weight: 3074.49 g/mol
• Exact Mass: 3072.60
• IUPAC Name: 20-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-(4-tert-butyl-2-phenylphenyl)-26-methyl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene;20-N,20-N,26-N,26-N-tetrakis(4-tert-butylphenyl)-23-dibenzofuran-1-yl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene-20,26-diamine;20-N,20-N,26-N,26-N-tetrakis(4-tert-butylphenyl)-23-dibenzofuran-4-yl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene-20,26-diamine
• SMILES: CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)N(c2cccc4c2oc2ccccc24)c2cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)cc4c2B3c2cccc3c5oc6ccccc6c5n-4c23)cc1.CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)N(c2cccc4oc5ccccc5c24)c2cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)cc4c2B3c2cccc3c5oc6ccccc6c5n-4c23)cc1.Cc1cc2c3c(c1)-n1c4c(cccc4c4oc5ccccc5c41)B3c1ccc(N3c4ccc(C(C)(C)C)cc4C4(C)CCCCC34C)cc1N2c1ccc(C(C)(C)C)cc1-c1ccccc1
• InChI: InChI=1S/2C78H71BN4O2.C61H58BN3O/c1-75(2,3)48-27-35-52(36-28-48)80(53-37-29-49(30-38-53)76(4,5)6)56-43-44-62-65(45-56)82(64-24-18-21-59-58-19-13-15-25-68(58)84-73(59)64)66-46-57(81(54-39-31-50(32-40-54)77(7,8)9)55-41-33-51(34-42-55)78(10,11)12)47-67-70(66)79(62)63-23-17-22-61-71(63)83(67)72-60-20-14-16-26-69(60)85-74(61)72;1-75(2,3)48-27-35-52(36-28-48)80(53-37-29-49(30-38-53)76(4,5)6)56-43-44-61-64(45-56)82(63-23-18-26-69-70(63)58-19-13-15-24-67(58)84-69)65-46-57(81(54-39-31-50(32-40-54)77(7,8)9)55-41-33-51(34-42-55)78(10,11)12)47-66-71(65)79(61)62-22-17-21-60-72(62)83(66)73-59-20-14-16-25-68(59)85-74(60)73;1-37-32-51-54-52(33-37)64-55-43(57-56(64)42-20-13-14-23-53(42)66-57)21-17-22-47(55)62(54)46-27-26-41(65-49-29-25-40(59(5,6)7)35-45(49)60(8)30-15-16-31-61(60,65)9)36-50(46)63(51)48-28-24-39(58(2,3)4)34-44(48)38-18-11-10-12-19-38/h2*13-47H,1-12H3;10-14,17-29,32-36H,15-16,30-31H2,1-9H3
• InChIKey: MDPKJDABFRRLOY-UHFFFAOYSA-N
• XLogP: 54.80
• TPSA: 106.41 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 236
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3074.49
LogP ≤ 5	54.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 20-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-(4-tert-butyl-2-phenylphenyl)-26-methyl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene;20-N,20-N,26-N,26-N-tetrakis(4-tert-butylphenyl)-23-dibenzofuran-1-yl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene-20,26-diamine;20-N,20-N,26-N,26-N-tetrakis(4-tert-butylphenyl)-23-dibenzofuran-4-yl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene-20,26-diamine?

The IUPAC name of 20-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-(4-tert-butyl-2-phenylphenyl)-26-methyl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene;20-N,20-N,26-N,26-N-tetrakis(4-tert-butylphenyl)-23-dibenzofuran-1-yl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene-20,26-diamine;20-N,20-N,26-N,26-N-tetrakis(4-tert-butylphenyl)-23-dibenzofuran-4-yl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene-20,26-diamine (CID 165027710) is 20-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-(4-tert-butyl-2-phenylphenyl)-26-methyl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene;20-N,20-N,26-N,26-N-tetrakis(4-tert-butylphenyl)-23-dibenzofuran-1-yl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene-20,26-diamine;20-N,20-N,26-N,26-N-tetrakis(4-tert-butylphenyl)-23-dibenzofuran-4-yl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene-20,26-diamine.

What is the SMILES notation for 20-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-(4-tert-butyl-2-phenylphenyl)-26-methyl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene;20-N,20-N,26-N,26-N-tetrakis(4-tert-butylphenyl)-23-dibenzofuran-1-yl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene-20,26-diamine;20-N,20-N,26-N,26-N-tetrakis(4-tert-butylphenyl)-23-dibenzofuran-4-yl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene-20,26-diamine?

The canonical SMILES for 20-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-(4-tert-butyl-2-phenylphenyl)-26-methyl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene;20-N,20-N,26-N,26-N-tetrakis(4-tert-butylphenyl)-23-dibenzofuran-1-yl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene-20,26-diamine;20-N,20-N,26-N,26-N-tetrakis(4-tert-butylphenyl)-23-dibenzofuran-4-yl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene-20,26-diamine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)N(c2cccc4c2oc2ccccc24)c2cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)cc4c2B3c2cccc3c5oc6ccccc6c5n-4c23)cc1.CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)N(c2cccc4oc5ccccc5c24)c2cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)cc4c2B3c2cccc3c5oc6ccccc6c5n-4c23)cc1.Cc1cc2c3c(c1)-n1c4c(cccc4c4oc5ccccc5c41)B3c1ccc(N3c4ccc(C(C)(C)C)cc4C4(C)CCCCC34C)cc1N2c1ccc(C(C)(C)C)cc1-c1ccccc1.

What is the InChIKey of 20-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-(4-tert-butyl-2-phenylphenyl)-26-methyl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene;20-N,20-N,26-N,26-N-tetrakis(4-tert-butylphenyl)-23-dibenzofuran-1-yl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene-20,26-diamine;20-N,20-N,26-N,26-N-tetrakis(4-tert-butylphenyl)-23-dibenzofuran-4-yl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene-20,26-diamine?

The InChIKey is MDPKJDABFRRLOY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C78H71BN4O2.C61H58BN3O/c1-75(2,3)48-27-35-52(36-28-48)80(53-37-29-49(30-38-53)76(4,5)6)56-43-44-62-65(45-56)82(64-24-18-21-59-58-19-13-15-25-68(58)84-73(59)64)66-46-57(81(54-39-31-50(32-40-54)77(7,8)9)55-41-33-51(34-42-55)78(10,11)12)47-67-70(66)79(62)63-23-17-22-61-71(63)83(67)72-60-20-14-16-26-69(60)85-74(61)72;1-75(2,3)48-27-35-52(36-28-48)80(53-37-29-49(30-38-53)76(4,5)6)56-43-44-61-64(45-56)82(63-23-18-26-69-70(63)58-19-13-15-24-67(58)84-69)65-46-57(81(54-39-31-50(32-40-54)77(7,8)9)55-41-33-51(34-42-55)78(10,11)12)47-66-71(65)79(61)62-22-17-21-60-72(62)83(66)73-59-20-14-16-25-68(59)85-74(60)73;1-37-32-51-54-52(33-37)64-55-43(57-56(64)42-20-13-14-23-53(42)66-57)21-17-22-47(55)62(54)46-27-26-41(65-49-29-25-40(59(5,6)7)35-45(49)60(8)30-15-16-31-61(60,65)9)36-50(46)63(51)48-28-24-39(58(2,3)4)34-44(48)38-18-11-10-12-19-38/h2*13-47H,1-12H3;10-14,17-29,32-36H,15-16,30-31H2,1-9H3.

What are the key properties of 20-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-(4-tert-butyl-2-phenylphenyl)-26-methyl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene;20-N,20-N,26-N,26-N-tetrakis(4-tert-butylphenyl)-23-dibenzofuran-1-yl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene-20,26-diamine;20-N,20-N,26-N,26-N-tetrakis(4-tert-butylphenyl)-23-dibenzofuran-4-yl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene-20,26-diamine?

20-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-(4-tert-butyl-2-phenylphenyl)-26-methyl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene;20-N,20-N,26-N,26-N-tetrakis(4-tert-butylphenyl)-23-dibenzofuran-1-yl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene-20,26-diamine;20-N,20-N,26-N,26-N-tetrakis(4-tert-butylphenyl)-23-dibenzofuran-4-yl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene-20,26-diamine has a molecular weight of 3074.49 g/mol, XLogP of 54.80, 17 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 20-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-(4-tert-butyl-2-phenylphenyl)-26-methyl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene;20-N,20-N,26-N,26-N-tetrakis(4-tert-butylphenyl)-23-dibenzofuran-1-yl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene-20,26-diamine;20-N,20-N,26-N,26-N-tetrakis(4-tert-butylphenyl)-23-dibenzofuran-4-yl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene-20,26-diamine is sourced from PubChem (CID 165027710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).