17,20-ditert-butyl-3,8,25-trimethyl-21-phenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9,11,13(29),15,17,19(28),20,23(27),24-decaene

C43H47BN2 — CID 164770074

IUPAC17,20-ditert-butyl-3,8,25-trimethyl-21-phenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9,11,13(29),15,17,19(28),20,23(27),24-decaene
SMILESCc1cc2c3c(c1)-n1c(-c4ccccc4)c(C(C)(C)C)c4cc(C(C)(C)C)cc(c41)B3c1cccc3c1N2C1(C)CCCCC31C
InChIInChI=1S/C43H47BN2/c1-26-22-33-36-34(23-26)46-39-30(42(8)20-13-14-21-43(42,46)9)18-15-19-31(39)44(36)32-25-28(40(2,3)4)24-29-35(41(5,6)7)37(45(33)38(29)32)27-16-11-10-12-17-27/h10-12,15-19,22-25H,13-14,20-21H2,1-9H3
InChIKeyIKKNCYRXSBWEOK-UHFFFAOYSA-N
MW602.68 g/mol
LogP9.09
Rot. Bonds1

About 17,20-ditert-butyl-3,8,25-trimethyl-21-phenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9,11,13(29),15,17,19(28),20,23(27),24-decaene

17,20-ditert-butyl-3,8,25-trimethyl-21-phenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9,11,13(29),15,17,19(28),20,23(27),24-decaene (PubChem CID 164770074) has the molecular formula C43H47BN2 and a molecular weight of 602.68 g/mol. Its IUPAC name is 17,20-ditert-butyl-3,8,25-trimethyl-21-phenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9,11,13(29),15,17,19(28),20,23(27),24-decaene.

Molecular Properties

Compound Name17,20-ditert-butyl-3,8,25-trimethyl-21-phenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9,11,13(29),15,17,19(28),20,23(27),24-decaene
PubChem CID164770074
Molecular FormulaC43H47BN2
Molecular Weight602.68 g/mol
Exact Mass602.38
IUPAC Name17,20-ditert-butyl-3,8,25-trimethyl-21-phenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9,11,13(29),15,17,19(28),20,23(27),24-decaene
SMILESCc1cc2c3c(c1)-n1c(-c4ccccc4)c(C(C)(C)C)c4cc(C(C)(C)C)cc(c41)B3c1cccc3c1N2C1(C)CCCCC31C
InChIInChI=1S/C43H47BN2/c1-26-22-33-36-34(23-26)46-39-30(42(8)20-13-14-21-43(42,46)9)18-15-19-31(39)44(36)32-25-28(40(2,3)4)24-29-35(41(5,6)7)37(45(33)38(29)32)27-16-11-10-12-17-27/h10-12,15-19,22-25H,13-14,20-21H2,1-9H3
InChIKeyIKKNCYRXSBWEOK-UHFFFAOYSA-N
XLogP9.09
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.68
LogP ≤ 59.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 17,20-ditert-butyl-3,8,25-trimethyl-21-phenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9,11,13(29),15,17,19(28),20,23(27),24-decaene with MolForge

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Related Compounds

11-tert-butyl-3,8,25-trimethyl-20,21-diphenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9(29),10,12,15(28),16,18,20,23(27),24-decaene
CID 164770213
16-(4a,5,7,9a-tetramethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4,9-ditert-butyl-20,25-dimethyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14(31),15,17,26,28,30(32)-dodecaene
CID 166013459
17-tert-butyl-N,N-bis(4-tert-butylphenyl)-3,8-dimethyl-20,21-diphenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9,11,13(29),15,17,19(28),20,23(27),24-decaen-25-amine;11-tert-butyl-N,N-bis(4-tert-butylphenyl)-3,8,20,21-tetramethyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9(29),10,12,15(28),16,18,20,23(27),24-decaen-25-amine;11,17-ditert-butyl-N,N-bis(4-tert-butylphenyl)-3,8-dimethyl-20,21-diphenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9(29),10,12,15,17,19(28),20,23(27),24-decaen-25-amine
CID 165052330
16-tert-butyl-7,12,20,25-tetramethyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,14,16,18(31),26,28,30(32)-nonaene
CID 166014198
16-(4a,5,7,9a-tetramethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4,9-ditert-butyl-20,25-dimethyl-28-phenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14(31),15,17,26(32),27,29-dodecaene
CID 166014121
16-(4a,5,7,9a-tetramethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4,9-ditert-butyl-20-methyl-25-phenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14(31),15,17,26,28,30(32)-dodecaene
CID 166014980
N,N-bis(4-tert-butylphenyl)-4,9,20,25-tetramethyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14(31),15,17,26,28,30(32)-dodecaen-16-amine
CID 166014523
N,N-bis(4-tert-butylphenyl)-3,8-dimethyl-21-phenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9,11,13(29),15(28),16,18,20,23(27),24-decaen-25-amine;3,8-dimethyl-21-phenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9,11,13(29),15(28),16,18,20,23(27),24-decaene;3,8-dimethyl-N,N,21-triphenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9,11,13(29),15(28),16,18,20,23(27),24-decaen-25-amine;3,8,25-trimethyl-21-phenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9,11,13(29),15(28),16,18,20,23(27),24-decaene
CID 164956171
3,12,24,29,33-pentamethyl-2,30-diaza-18-boradecacyclo[16.16.1.12,13.119,23.03,12.05,10.024,29.031,35.017,37.030,36]heptatriaconta-1(34),13,15,17(37),19(36),20,22,31(35),32-nonaene
CID 166014013
31-tert-butyl-16-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-7,12-dimethyl-27-oxa-13,19-diaza-1-boradecacyclo[16.15.1.12,6.119,29.07,12.014,34.020,28.021,26.013,36.033,35]hexatriaconta-2(36),3,5,14,16,18(34),20(28),21,23,25,29(35),30,32-tridecaene
CID 164771090
4-tert-butyl-7,12,20,25-tetramethyl-16-(2,7,9,9-tetramethylacridin-10-yl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),14,16,18(31),26,28,30(32)-nonaene
CID 163603531
16-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-20,25-dimethyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14(31),15,17,26,28,30(32)-dodecaene
CID 166013533

Frequently Asked Questions

What is the IUPAC name of 17,20-ditert-butyl-3,8,25-trimethyl-21-phenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9,11,13(29),15,17,19(28),20,23(27),24-decaene?
The IUPAC name of 17,20-ditert-butyl-3,8,25-trimethyl-21-phenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9,11,13(29),15,17,19(28),20,23(27),24-decaene (CID 164770074) is 17,20-ditert-butyl-3,8,25-trimethyl-21-phenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9,11,13(29),15,17,19(28),20,23(27),24-decaene.
What is the SMILES notation for 17,20-ditert-butyl-3,8,25-trimethyl-21-phenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9,11,13(29),15,17,19(28),20,23(27),24-decaene?
The canonical SMILES for 17,20-ditert-butyl-3,8,25-trimethyl-21-phenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9,11,13(29),15,17,19(28),20,23(27),24-decaene is Cc1cc2c3c(c1)-n1c(-c4ccccc4)c(C(C)(C)C)c4cc(C(C)(C)C)cc(c41)B3c1cccc3c1N2C1(C)CCCCC31C.
What is the InChIKey of 17,20-ditert-butyl-3,8,25-trimethyl-21-phenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9,11,13(29),15,17,19(28),20,23(27),24-decaene?
The InChIKey is IKKNCYRXSBWEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H47BN2/c1-26-22-33-36-34(23-26)46-39-30(42(8)20-13-14-21-43(42,46)9)18-15-19-31(39)44(36)32-25-28(40(2,3)4)24-29-35(41(5,6)7)37(45(33)38(29)32)27-16-11-10-12-17-27/h10-12,15-19,22-25H,13-14,20-21H2,1-9H3.
What are the key properties of 17,20-ditert-butyl-3,8,25-trimethyl-21-phenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9,11,13(29),15,17,19(28),20,23(27),24-decaene?
17,20-ditert-butyl-3,8,25-trimethyl-21-phenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9,11,13(29),15,17,19(28),20,23(27),24-decaene has a molecular weight of 602.68 g/mol, XLogP of 9.09, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 17,20-ditert-butyl-3,8,25-trimethyl-21-phenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9,11,13(29),15,17,19(28),20,23(27),24-decaene is sourced from PubChem (CID 164770074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).