27-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-2,11,21-trimethyl-24-(3-methylphenyl)-1,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.03,8.012,30.018,23.029,31]hentriaconta-3,5,7,12,14,16(30),18(23),19,21,25(31),26,28-dodecaene

C56H58BN3 — CID 166015189

About 27-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-2,11,21-trimethyl-24-(3-methylphenyl)-1,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.03,8.012,30.018,23.029,31]hentriaconta-3,5,7,12,14,16(30),18(23),19,21,25(31),26,28-dodecaene

27-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-2,11,21-trimethyl-24-(3-methylphenyl)-1,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.03,8.012,30.018,23.029,31]hentriaconta-3,5,7,12,14,16(30),18(23),19,21,25(31),26,28-dodecaene (PubChem CID 166015189) has the molecular formula C56H58BN3 and a molecular weight of 783.91 g/mol. Its IUPAC name is 27-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-2,11,21-trimethyl-24-(3-methylphenyl)-1,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.03,8.012,30.018,23.029,31]hentriaconta-3,5,7,12,14,16(30),18(23),19,21,25(31),26,28-dodecaene.

Molecular Properties

• Compound Name: 27-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-2,11,21-trimethyl-24-(3-methylphenyl)-1,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.03,8.012,30.018,23.029,31]hentriaconta-3,5,7,12,14,16(30),18(23),19,21,25(31),26,28-dodecaene
• PubChem CID: 166015189
• Molecular Formula: C56H58BN3
• Molecular Weight: 783.91 g/mol
• Exact Mass: 783.47
• IUPAC Name: 27-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-2,11,21-trimethyl-24-(3-methylphenyl)-1,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.03,8.012,30.018,23.029,31]hentriaconta-3,5,7,12,14,16(30),18(23),19,21,25(31),26,28-dodecaene
• SMILES: Cc1cccc(N2c3cc(C)ccc3B3c4cccc5c4N(c4cc(N6c7ccc(C(C)(C)C)cc7C7(C)CCCCC67C)cc2c43)C2(C)c3ccccc3CCC52C)c1
• InChI: InChI=1S/C56H58BN3/c1-35-16-14-18-39(30-35)58-47-31-36(2)22-24-44(47)57-45-21-15-20-42-51(45)60(56(9)41-19-11-10-17-37(41)26-29-54(42,56)7)49-34-40(33-48(58)50(49)57)59-46-25-23-38(52(3,4)5)32-43(46)53(6)27-12-13-28-55(53,59)8/h10-11,14-25,30-34H,12-13,26-29H2,1-9H3
• InChIKey: RKZZZTACYKTBIT-UHFFFAOYSA-N
• XLogP: 12.23
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.91
LogP ≤ 5	12.23
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-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-2,11,21-trimethyl-24-(3-methylphenyl)-1,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.03,8.012,30.018,23.029,31]hentriaconta-3,5,7,12,14,16(30),18(23),19,21,25(31),26,28-dodecaene?

The IUPAC name of 27-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-2,11,21-trimethyl-24-(3-methylphenyl)-1,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.03,8.012,30.018,23.029,31]hentriaconta-3,5,7,12,14,16(30),18(23),19,21,25(31),26,28-dodecaene (CID 166015189) is 27-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-2,11,21-trimethyl-24-(3-methylphenyl)-1,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.03,8.012,30.018,23.029,31]hentriaconta-3,5,7,12,14,16(30),18(23),19,21,25(31),26,28-dodecaene.

What is the SMILES notation for 27-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-2,11,21-trimethyl-24-(3-methylphenyl)-1,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.03,8.012,30.018,23.029,31]hentriaconta-3,5,7,12,14,16(30),18(23),19,21,25(31),26,28-dodecaene?

The canonical SMILES for 27-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-2,11,21-trimethyl-24-(3-methylphenyl)-1,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.03,8.012,30.018,23.029,31]hentriaconta-3,5,7,12,14,16(30),18(23),19,21,25(31),26,28-dodecaene is Cc1cccc(N2c3cc(C)ccc3B3c4cccc5c4N(c4cc(N6c7ccc(C(C)(C)C)cc7C7(C)CCCCC67C)cc2c43)C2(C)c3ccccc3CCC52C)c1.

What is the InChIKey of 27-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-2,11,21-trimethyl-24-(3-methylphenyl)-1,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.03,8.012,30.018,23.029,31]hentriaconta-3,5,7,12,14,16(30),18(23),19,21,25(31),26,28-dodecaene?

The InChIKey is RKZZZTACYKTBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H58BN3/c1-35-16-14-18-39(30-35)58-47-31-36(2)22-24-44(47)57-45-21-15-20-42-51(45)60(56(9)41-19-11-10-17-37(41)26-29-54(42,56)7)49-34-40(33-48(58)50(49)57)59-46-25-23-38(52(3,4)5)32-43(46)53(6)27-12-13-28-55(53,59)8/h10-11,14-25,30-34H,12-13,26-29H2,1-9H3.

What are the key properties of 27-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-2,11,21-trimethyl-24-(3-methylphenyl)-1,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.03,8.012,30.018,23.029,31]hentriaconta-3,5,7,12,14,16(30),18(23),19,21,25(31),26,28-dodecaene?

27-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-2,11,21-trimethyl-24-(3-methylphenyl)-1,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.03,8.012,30.018,23.029,31]hentriaconta-3,5,7,12,14,16(30),18(23),19,21,25(31),26,28-dodecaene has a molecular weight of 783.91 g/mol, XLogP of 12.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 27-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-2,11,21-trimethyl-24-(3-methylphenyl)-1,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.03,8.012,30.018,23.029,31]hentriaconta-3,5,7,12,14,16(30),18(23),19,21,25(31),26,28-dodecaene is sourced from PubChem (CID 166015189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).