27-(6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-14-tert-butyl-2,11-dimethyl-21-phenyl-24-(3-phenylphenyl)-1,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.03,8.012,30.018,23.029,31]hentriaconta-3,5,7,12(30),13,15,18(23),19,21,25(31),26,28-dodecaene

C70H62BN3 — CID 166014296

About 27-(6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-14-tert-butyl-2,11-dimethyl-21-phenyl-24-(3-phenylphenyl)-1,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.03,8.012,30.018,23.029,31]hentriaconta-3,5,7,12(30),13,15,18(23),19,21,25(31),26,28-dodecaene

27-(6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-14-tert-butyl-2,11-dimethyl-21-phenyl-24-(3-phenylphenyl)-1,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.03,8.012,30.018,23.029,31]hentriaconta-3,5,7,12(30),13,15,18(23),19,21,25(31),26,28-dodecaene (PubChem CID 166014296) has the molecular formula C70H62BN3 and a molecular weight of 956.10 g/mol. Its IUPAC name is 27-(6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-14-tert-butyl-2,11-dimethyl-21-phenyl-24-(3-phenylphenyl)-1,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.03,8.012,30.018,23.029,31]hentriaconta-3,5,7,12(30),13,15,18(23),19,21,25(31),26,28-dodecaene.

Molecular Properties

• Compound Name: 27-(6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-14-tert-butyl-2,11-dimethyl-21-phenyl-24-(3-phenylphenyl)-1,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.03,8.012,30.018,23.029,31]hentriaconta-3,5,7,12(30),13,15,18(23),19,21,25(31),26,28-dodecaene
• PubChem CID: 166014296
• Molecular Formula: C70H62BN3
• Molecular Weight: 956.10 g/mol
• Exact Mass: 955.50
• IUPAC Name: 27-(6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-14-tert-butyl-2,11-dimethyl-21-phenyl-24-(3-phenylphenyl)-1,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.03,8.012,30.018,23.029,31]hentriaconta-3,5,7,12(30),13,15,18(23),19,21,25(31),26,28-dodecaene
• SMILES: CC(C)(C)c1cc2c3c(c1)C1(C)CCc4ccccc4C1(C)N3c1cc(N3c4ccccc4C4(C)CCc5ccccc5C34C)cc3c1B2c1ccc(-c2ccccc2)cc1N3c1cccc(-c2ccccc2)c1
• InChI: InChI=1S/C70H62BN3/c1-66(2,3)51-41-57-65-59(42-51)71-58-34-33-50(46-23-12-9-13-24-46)40-61(58)72(52-28-20-27-49(39-52)45-21-10-8-11-22-45)62-43-53(44-63(64(62)71)74(65)70(7)55-30-17-15-26-48(55)36-38-68(57,70)5)73-60-32-19-18-31-56(60)67(4)37-35-47-25-14-16-29-54(47)69(67,73)6/h8-34,39-44H,35-38H2,1-7H3
• InChIKey: YHVPDDBBHSEKNG-UHFFFAOYSA-N
• XLogP: 15.47
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	956.10
LogP ≤ 5	15.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 27-(6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-14-tert-butyl-2,11-dimethyl-21-phenyl-24-(3-phenylphenyl)-1,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.03,8.012,30.018,23.029,31]hentriaconta-3,5,7,12(30),13,15,18(23),19,21,25(31),26,28-dodecaene?

The IUPAC name of 27-(6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-14-tert-butyl-2,11-dimethyl-21-phenyl-24-(3-phenylphenyl)-1,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.03,8.012,30.018,23.029,31]hentriaconta-3,5,7,12(30),13,15,18(23),19,21,25(31),26,28-dodecaene (CID 166014296) is 27-(6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-14-tert-butyl-2,11-dimethyl-21-phenyl-24-(3-phenylphenyl)-1,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.03,8.012,30.018,23.029,31]hentriaconta-3,5,7,12(30),13,15,18(23),19,21,25(31),26,28-dodecaene.

What is the SMILES notation for 27-(6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-14-tert-butyl-2,11-dimethyl-21-phenyl-24-(3-phenylphenyl)-1,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.03,8.012,30.018,23.029,31]hentriaconta-3,5,7,12(30),13,15,18(23),19,21,25(31),26,28-dodecaene?

The canonical SMILES for 27-(6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-14-tert-butyl-2,11-dimethyl-21-phenyl-24-(3-phenylphenyl)-1,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.03,8.012,30.018,23.029,31]hentriaconta-3,5,7,12(30),13,15,18(23),19,21,25(31),26,28-dodecaene is CC(C)(C)c1cc2c3c(c1)C1(C)CCc4ccccc4C1(C)N3c1cc(N3c4ccccc4C4(C)CCc5ccccc5C34C)cc3c1B2c1ccc(-c2ccccc2)cc1N3c1cccc(-c2ccccc2)c1.

What is the InChIKey of 27-(6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-14-tert-butyl-2,11-dimethyl-21-phenyl-24-(3-phenylphenyl)-1,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.03,8.012,30.018,23.029,31]hentriaconta-3,5,7,12(30),13,15,18(23),19,21,25(31),26,28-dodecaene?

The InChIKey is YHVPDDBBHSEKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H62BN3/c1-66(2,3)51-41-57-65-59(42-51)71-58-34-33-50(46-23-12-9-13-24-46)40-61(58)72(52-28-20-27-49(39-52)45-21-10-8-11-22-45)62-43-53(44-63(64(62)71)74(65)70(7)55-30-17-15-26-48(55)36-38-68(57,70)5)73-60-32-19-18-31-56(60)67(4)37-35-47-25-14-16-29-54(47)69(67,73)6/h8-34,39-44H,35-38H2,1-7H3.

What are the key properties of 27-(6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-14-tert-butyl-2,11-dimethyl-21-phenyl-24-(3-phenylphenyl)-1,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.03,8.012,30.018,23.029,31]hentriaconta-3,5,7,12(30),13,15,18(23),19,21,25(31),26,28-dodecaene?

27-(6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-14-tert-butyl-2,11-dimethyl-21-phenyl-24-(3-phenylphenyl)-1,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.03,8.012,30.018,23.029,31]hentriaconta-3,5,7,12(30),13,15,18(23),19,21,25(31),26,28-dodecaene has a molecular weight of 956.10 g/mol, XLogP of 15.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 27-(6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-14-tert-butyl-2,11-dimethyl-21-phenyl-24-(3-phenylphenyl)-1,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.03,8.012,30.018,23.029,31]hentriaconta-3,5,7,12(30),13,15,18(23),19,21,25(31),26,28-dodecaene is sourced from PubChem (CID 166014296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).