27-(6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-14,20-ditert-butyl-24-(4-tert-butyl-2-phenylphenyl)-11-methyl-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

C71H72BN3 — CID 167419548

About 27-(6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-14,20-ditert-butyl-24-(4-tert-butyl-2-phenylphenyl)-11-methyl-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)-14,20-ditert-butyl-24-(4-tert-butyl-2-phenylphenyl)-11-methyl-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 167419548) has the molecular formula C71H72BN3 and a molecular weight of 978.19 g/mol. Its IUPAC name is 27-(6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-14,20-ditert-butyl-24-(4-tert-butyl-2-phenylphenyl)-11-methyl-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)-14,20-ditert-butyl-24-(4-tert-butyl-2-phenylphenyl)-11-methyl-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: 167419548
• Molecular Formula: C71H72BN3
• Molecular Weight: 978.19 g/mol
• Exact Mass: 977.58
• IUPAC Name: 27-(6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-14,20-ditert-butyl-24-(4-tert-butyl-2-phenylphenyl)-11-methyl-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)c1ccc2c(c1)B1c3cc(C(C)(C)C)cc4c3N(c3cc(N5c6ccccc6C6(C)CCc7ccccc7C56C)cc(c31)N2c1ccc(C(C)(C)C)cc1-c1ccccc1)C1c2ccccc2CCC41C
• InChI: InChI=1S/C71H72BN3/c1-66(2,3)47-30-32-58(52(38-47)44-22-14-13-15-23-44)73-60-33-31-48(67(4,5)6)40-56(60)72-57-41-49(68(7,8)9)39-55-64(57)74(65-51-26-18-16-24-45(51)34-36-69(55,65)10)62-43-50(42-61(73)63(62)72)75-59-29-21-20-28-54(59)70(11)37-35-46-25-17-19-27-53(46)71(70,75)12/h13-33,38-43,65H,34-37H2,1-12H3
• InChIKey: HQOVKDZIXXXOQE-UHFFFAOYSA-N
• XLogP: 16.23
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	978.19
LogP ≤ 5	16.23
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)-14,20-ditert-butyl-24-(4-tert-butyl-2-phenylphenyl)-11-methyl-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)-14,20-ditert-butyl-24-(4-tert-butyl-2-phenylphenyl)-11-methyl-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 167419548) is 27-(6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-14,20-ditert-butyl-24-(4-tert-butyl-2-phenylphenyl)-11-methyl-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)-14,20-ditert-butyl-24-(4-tert-butyl-2-phenylphenyl)-11-methyl-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)-14,20-ditert-butyl-24-(4-tert-butyl-2-phenylphenyl)-11-methyl-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)c1ccc2c(c1)B1c3cc(C(C)(C)C)cc4c3N(c3cc(N5c6ccccc6C6(C)CCc7ccccc7C56C)cc(c31)N2c1ccc(C(C)(C)C)cc1-c1ccccc1)C1c2ccccc2CCC41C.

What is the InChIKey of 27-(6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-14,20-ditert-butyl-24-(4-tert-butyl-2-phenylphenyl)-11-methyl-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 HQOVKDZIXXXOQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H72BN3/c1-66(2,3)47-30-32-58(52(38-47)44-22-14-13-15-23-44)73-60-33-31-48(67(4,5)6)40-56(60)72-57-41-49(68(7,8)9)39-55-64(57)74(65-51-26-18-16-24-45(51)34-36-69(55,65)10)62-43-50(42-61(73)63(62)72)75-59-29-21-20-28-54(59)70(11)37-35-46-25-17-19-27-53(46)71(70,75)12/h13-33,38-43,65H,34-37H2,1-12H3.

What are the key properties of 27-(6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-14,20-ditert-butyl-24-(4-tert-butyl-2-phenylphenyl)-11-methyl-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)-14,20-ditert-butyl-24-(4-tert-butyl-2-phenylphenyl)-11-methyl-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 978.19 g/mol, XLogP of 16.23, 3 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)-14,20-ditert-butyl-24-(4-tert-butyl-2-phenylphenyl)-11-methyl-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 167419548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).