34-(3,6-ditert-butylcarbazol-9-yl)-31-phenyl-2,31-diaza-24-boradecacyclo[22.11.1.15,9.02,6.03,23.04,20.014,19.025,30.032,36.013,37]heptatriaconta-1(36),3(23),4(20),5,7,9(37),10,12,14,16,18,21,25,27,29,32,34-heptadecaene

C60H46BN3 — CID 176825952

About 34-(3,6-ditert-butylcarbazol-9-yl)-31-phenyl-2,31-diaza-24-boradecacyclo[22.11.1.15,9.02,6.03,23.04,20.014,19.025,30.032,36.013,37]heptatriaconta-1(36),3(23),4(20),5,7,9(37),10,12,14,16,18,21,25,27,29,32,34-heptadecaene

34-(3,6-ditert-butylcarbazol-9-yl)-31-phenyl-2,31-diaza-24-boradecacyclo[22.11.1.15,9.02,6.03,23.04,20.014,19.025,30.032,36.013,37]heptatriaconta-1(36),3(23),4(20),5,7,9(37),10,12,14,16,18,21,25,27,29,32,34-heptadecaene (PubChem CID 176825952) has the molecular formula C60H46BN3 and a molecular weight of 819.86 g/mol. Its IUPAC name is 34-(3,6-ditert-butylcarbazol-9-yl)-31-phenyl-2,31-diaza-24-boradecacyclo[22.11.1.15,9.02,6.03,23.04,20.014,19.025,30.032,36.013,37]heptatriaconta-1(36),3(23),4(20),5,7,9(37),10,12,14,16,18,21,25,27,29,32,34-heptadecaene.

Molecular Properties

• Compound Name: 34-(3,6-ditert-butylcarbazol-9-yl)-31-phenyl-2,31-diaza-24-boradecacyclo[22.11.1.15,9.02,6.03,23.04,20.014,19.025,30.032,36.013,37]heptatriaconta-1(36),3(23),4(20),5,7,9(37),10,12,14,16,18,21,25,27,29,32,34-heptadecaene
• PubChem CID: 176825952
• Molecular Formula: C60H46BN3
• Molecular Weight: 819.86 g/mol
• Exact Mass: 819.38
• IUPAC Name: 34-(3,6-ditert-butylcarbazol-9-yl)-31-phenyl-2,31-diaza-24-boradecacyclo[22.11.1.15,9.02,6.03,23.04,20.014,19.025,30.032,36.013,37]heptatriaconta-1(36),3(23),4(20),5,7,9(37),10,12,14,16,18,21,25,27,29,32,34-heptadecaene
• SMILES: CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc2c3c(c1)-n1c4ccc5cccc6c5c4c4c(ccc(c41)B3c1ccccc1N2c1ccccc1)-c1ccccc1-6
• InChI: InChI=1S/C60H46BN3/c1-59(2,3)36-24-29-48-44(31-36)45-32-37(60(4,5)6)25-30-49(45)63(48)39-33-52-57-53(34-39)64-51-28-23-35-15-14-20-42-40-18-10-11-19-41(40)43-26-27-47(58(64)55(43)56(51)54(35)42)61(57)46-21-12-13-22-50(46)62(52)38-16-8-7-9-17-38/h7-34H,1-6H3
• InChIKey: XGLCHKXCXNKGIK-UHFFFAOYSA-N
• XLogP: 13.89
• TPSA: 13.10 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.86
LogP ≤ 5	13.89
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 34-(3,6-ditert-butylcarbazol-9-yl)-31-phenyl-2,31-diaza-24-boradecacyclo[22.11.1.15,9.02,6.03,23.04,20.014,19.025,30.032,36.013,37]heptatriaconta-1(36),3(23),4(20),5,7,9(37),10,12,14,16,18,21,25,27,29,32,34-heptadecaene?

The IUPAC name of 34-(3,6-ditert-butylcarbazol-9-yl)-31-phenyl-2,31-diaza-24-boradecacyclo[22.11.1.15,9.02,6.03,23.04,20.014,19.025,30.032,36.013,37]heptatriaconta-1(36),3(23),4(20),5,7,9(37),10,12,14,16,18,21,25,27,29,32,34-heptadecaene (CID 176825952) is 34-(3,6-ditert-butylcarbazol-9-yl)-31-phenyl-2,31-diaza-24-boradecacyclo[22.11.1.15,9.02,6.03,23.04,20.014,19.025,30.032,36.013,37]heptatriaconta-1(36),3(23),4(20),5,7,9(37),10,12,14,16,18,21,25,27,29,32,34-heptadecaene.

What is the SMILES notation for 34-(3,6-ditert-butylcarbazol-9-yl)-31-phenyl-2,31-diaza-24-boradecacyclo[22.11.1.15,9.02,6.03,23.04,20.014,19.025,30.032,36.013,37]heptatriaconta-1(36),3(23),4(20),5,7,9(37),10,12,14,16,18,21,25,27,29,32,34-heptadecaene?

The canonical SMILES for 34-(3,6-ditert-butylcarbazol-9-yl)-31-phenyl-2,31-diaza-24-boradecacyclo[22.11.1.15,9.02,6.03,23.04,20.014,19.025,30.032,36.013,37]heptatriaconta-1(36),3(23),4(20),5,7,9(37),10,12,14,16,18,21,25,27,29,32,34-heptadecaene is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc2c3c(c1)-n1c4ccc5cccc6c5c4c4c(ccc(c41)B3c1ccccc1N2c1ccccc1)-c1ccccc1-6.

What is the InChIKey of 34-(3,6-ditert-butylcarbazol-9-yl)-31-phenyl-2,31-diaza-24-boradecacyclo[22.11.1.15,9.02,6.03,23.04,20.014,19.025,30.032,36.013,37]heptatriaconta-1(36),3(23),4(20),5,7,9(37),10,12,14,16,18,21,25,27,29,32,34-heptadecaene?

The InChIKey is XGLCHKXCXNKGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H46BN3/c1-59(2,3)36-24-29-48-44(31-36)45-32-37(60(4,5)6)25-30-49(45)63(48)39-33-52-57-53(34-39)64-51-28-23-35-15-14-20-42-40-18-10-11-19-41(40)43-26-27-47(58(64)55(43)56(51)54(35)42)61(57)46-21-12-13-22-50(46)62(52)38-16-8-7-9-17-38/h7-34H,1-6H3.

What are the key properties of 34-(3,6-ditert-butylcarbazol-9-yl)-31-phenyl-2,31-diaza-24-boradecacyclo[22.11.1.15,9.02,6.03,23.04,20.014,19.025,30.032,36.013,37]heptatriaconta-1(36),3(23),4(20),5,7,9(37),10,12,14,16,18,21,25,27,29,32,34-heptadecaene?

34-(3,6-ditert-butylcarbazol-9-yl)-31-phenyl-2,31-diaza-24-boradecacyclo[22.11.1.15,9.02,6.03,23.04,20.014,19.025,30.032,36.013,37]heptatriaconta-1(36),3(23),4(20),5,7,9(37),10,12,14,16,18,21,25,27,29,32,34-heptadecaene has a molecular weight of 819.86 g/mol, XLogP of 13.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 34-(3,6-ditert-butylcarbazol-9-yl)-31-phenyl-2,31-diaza-24-boradecacyclo[22.11.1.15,9.02,6.03,23.04,20.014,19.025,30.032,36.013,37]heptatriaconta-1(36),3(23),4(20),5,7,9(37),10,12,14,16,18,21,25,27,29,32,34-heptadecaene is sourced from PubChem (CID 176825952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).