30-carbazol-9-yl-27-phenyl-10-oxa-1,27-diaza-20-boranonacyclo[17.13.1.120,28.02,14.03,11.04,9.015,33.021,26.032,34]tetratriaconta-2(14),3(11),4,6,8,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaene

C48H28BN3O — CID 177260251

About 30-carbazol-9-yl-27-phenyl-10-oxa-1,27-diaza-20-boranonacyclo[17.13.1.120,28.02,14.03,11.04,9.015,33.021,26.032,34]tetratriaconta-2(14),3(11),4,6,8,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaene

30-carbazol-9-yl-27-phenyl-10-oxa-1,27-diaza-20-boranonacyclo[17.13.1.120,28.02,14.03,11.04,9.015,33.021,26.032,34]tetratriaconta-2(14),3(11),4,6,8,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaene (PubChem CID 177260251) has the molecular formula C48H28BN3O and a molecular weight of 673.58 g/mol. Its IUPAC name is 30-carbazol-9-yl-27-phenyl-10-oxa-1,27-diaza-20-boranonacyclo[17.13.1.120,28.02,14.03,11.04,9.015,33.021,26.032,34]tetratriaconta-2(14),3(11),4,6,8,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaene.

Molecular Properties

• Compound Name: 30-carbazol-9-yl-27-phenyl-10-oxa-1,27-diaza-20-boranonacyclo[17.13.1.120,28.02,14.03,11.04,9.015,33.021,26.032,34]tetratriaconta-2(14),3(11),4,6,8,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaene
• PubChem CID: 177260251
• Molecular Formula: C48H28BN3O
• Molecular Weight: 673.58 g/mol
• Exact Mass: 673.23
• IUPAC Name: 30-carbazol-9-yl-27-phenyl-10-oxa-1,27-diaza-20-boranonacyclo[17.13.1.120,28.02,14.03,11.04,9.015,33.021,26.032,34]tetratriaconta-2(14),3(11),4,6,8,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaene
• SMILES: c1ccc(N2c3ccccc3B3c4c2cc(-n2c5ccccc5c5ccccc52)cc4-n2c4c3cccc4c3ccc4oc5ccccc5c4c32)cc1
• InChI: InChI=1S/C48H28BN3O/c1-2-13-29(14-3-1)50-40-23-10-7-19-36(40)49-37-20-12-18-33-34-25-26-44-45(35-17-6-11-24-43(35)53-44)48(34)52(47(33)37)42-28-30(27-41(50)46(42)49)51-38-21-8-4-15-31(38)32-16-5-9-22-39(32)51/h1-28H
• InChIKey: CSGCBDJBJVCHGQ-UHFFFAOYSA-N
• XLogP: 10.39
• TPSA: 26.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.58
LogP ≤ 5	10.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 30-carbazol-9-yl-27-phenyl-10-oxa-1,27-diaza-20-boranonacyclo[17.13.1.120,28.02,14.03,11.04,9.015,33.021,26.032,34]tetratriaconta-2(14),3(11),4,6,8,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaene?

The IUPAC name of 30-carbazol-9-yl-27-phenyl-10-oxa-1,27-diaza-20-boranonacyclo[17.13.1.120,28.02,14.03,11.04,9.015,33.021,26.032,34]tetratriaconta-2(14),3(11),4,6,8,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaene (CID 177260251) is 30-carbazol-9-yl-27-phenyl-10-oxa-1,27-diaza-20-boranonacyclo[17.13.1.120,28.02,14.03,11.04,9.015,33.021,26.032,34]tetratriaconta-2(14),3(11),4,6,8,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaene.

What is the SMILES notation for 30-carbazol-9-yl-27-phenyl-10-oxa-1,27-diaza-20-boranonacyclo[17.13.1.120,28.02,14.03,11.04,9.015,33.021,26.032,34]tetratriaconta-2(14),3(11),4,6,8,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaene?

The canonical SMILES for 30-carbazol-9-yl-27-phenyl-10-oxa-1,27-diaza-20-boranonacyclo[17.13.1.120,28.02,14.03,11.04,9.015,33.021,26.032,34]tetratriaconta-2(14),3(11),4,6,8,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaene is c1ccc(N2c3ccccc3B3c4c2cc(-n2c5ccccc5c5ccccc52)cc4-n2c4c3cccc4c3ccc4oc5ccccc5c4c32)cc1.

What is the InChIKey of 30-carbazol-9-yl-27-phenyl-10-oxa-1,27-diaza-20-boranonacyclo[17.13.1.120,28.02,14.03,11.04,9.015,33.021,26.032,34]tetratriaconta-2(14),3(11),4,6,8,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaene?

The InChIKey is CSGCBDJBJVCHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28BN3O/c1-2-13-29(14-3-1)50-40-23-10-7-19-36(40)49-37-20-12-18-33-34-25-26-44-45(35-17-6-11-24-43(35)53-44)48(34)52(47(33)37)42-28-30(27-41(50)46(42)49)51-38-21-8-4-15-31(38)32-16-5-9-22-39(32)51/h1-28H.

What are the key properties of 30-carbazol-9-yl-27-phenyl-10-oxa-1,27-diaza-20-boranonacyclo[17.13.1.120,28.02,14.03,11.04,9.015,33.021,26.032,34]tetratriaconta-2(14),3(11),4,6,8,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaene?

30-carbazol-9-yl-27-phenyl-10-oxa-1,27-diaza-20-boranonacyclo[17.13.1.120,28.02,14.03,11.04,9.015,33.021,26.032,34]tetratriaconta-2(14),3(11),4,6,8,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaene has a molecular weight of 673.58 g/mol, XLogP of 10.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 30-carbazol-9-yl-27-phenyl-10-oxa-1,27-diaza-20-boranonacyclo[17.13.1.120,28.02,14.03,11.04,9.015,33.021,26.032,34]tetratriaconta-2(14),3(11),4,6,8,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaene is sourced from PubChem (CID 177260251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).