14-tert-butyl-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(30),13,15,18(23),19,21,25(31),26,28-dodecaene

C60H66BN3 — CID 166014375

About 14-tert-butyl-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(30),13,15,18(23),19,21,25(31),26,28-dodecaene

14-tert-butyl-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(30),13,15,18(23),19,21,25(31),26,28-dodecaene (PubChem CID 166014375) has the molecular formula C60H66BN3 and a molecular weight of 840.02 g/mol. Its IUPAC name is 14-tert-butyl-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(30),13,15,18(23),19,21,25(31),26,28-dodecaene.

Molecular Properties

• Compound Name: 14-tert-butyl-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(30),13,15,18(23),19,21,25(31),26,28-dodecaene
• PubChem CID: 166014375
• Molecular Formula: C60H66BN3
• Molecular Weight: 840.02 g/mol
• Exact Mass: 839.53
• IUPAC Name: 14-tert-butyl-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(30),13,15,18(23),19,21,25(31),26,28-dodecaene
• SMILES: Cc1cccc(N2c3cc(C)ccc3B3c4cc(C(C)(C)C)cc5c4N(c4cc(N6c7ccc(C(C)(C)C)cc7C7(C)CCCCC67C)cc2c43)C2(C)c3ccccc3CCC52C)c1
• InChI: InChI=1S/C60H66BN3/c1-37-18-17-20-42(30-37)62-50-31-38(2)22-24-47(50)61-48-34-41(56(6,7)8)33-46-54(48)64(60(12)44-21-14-13-19-39(44)26-29-58(46,60)10)52-36-43(35-51(62)53(52)61)63-49-25-23-40(55(3,4)5)32-45(49)57(9)27-15-16-28-59(57,63)11/h13-14,17-25,30-36H,15-16,26-29H2,1-12H3
• InChIKey: YQZGBLFMRYLIPF-UHFFFAOYSA-N
• XLogP: 13.52
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.02
LogP ≤ 5	13.52
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 14-tert-butyl-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(30),13,15,18(23),19,21,25(31),26,28-dodecaene?

The IUPAC name of 14-tert-butyl-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(30),13,15,18(23),19,21,25(31),26,28-dodecaene (CID 166014375) is 14-tert-butyl-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(30),13,15,18(23),19,21,25(31),26,28-dodecaene.

What is the SMILES notation for 14-tert-butyl-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(30),13,15,18(23),19,21,25(31),26,28-dodecaene?

The canonical SMILES for 14-tert-butyl-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(30),13,15,18(23),19,21,25(31),26,28-dodecaene is Cc1cccc(N2c3cc(C)ccc3B3c4cc(C(C)(C)C)cc5c4N(c4cc(N6c7ccc(C(C)(C)C)cc7C7(C)CCCCC67C)cc2c43)C2(C)c3ccccc3CCC52C)c1.

What is the InChIKey of 14-tert-butyl-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(30),13,15,18(23),19,21,25(31),26,28-dodecaene?

The InChIKey is YQZGBLFMRYLIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H66BN3/c1-37-18-17-20-42(30-37)62-50-31-38(2)22-24-47(50)61-48-34-41(56(6,7)8)33-46-54(48)64(60(12)44-21-14-13-19-39(44)26-29-58(46,60)10)52-36-43(35-51(62)53(52)61)63-49-25-23-40(55(3,4)5)32-45(49)57(9)27-15-16-28-59(57,63)11/h13-14,17-25,30-36H,15-16,26-29H2,1-12H3.

What are the key properties of 14-tert-butyl-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(30),13,15,18(23),19,21,25(31),26,28-dodecaene?

14-tert-butyl-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(30),13,15,18(23),19,21,25(31),26,28-dodecaene has a molecular weight of 840.02 g/mol, XLogP of 13.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 14-tert-butyl-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(30),13,15,18(23),19,21,25(31),26,28-dodecaene is sourced from PubChem (CID 166014375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).