14-carbazol-9-yl-11,17-bis(2-phenyl-1-benzofuran-3-yl)-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4,6,8,12,14,16(27),18(26),19,21,23-undecaene

C62H36BN3O4 — CID 161465446

About 14-carbazol-9-yl-11,17-bis(2-phenyl-1-benzofuran-3-yl)-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4,6,8,12,14,16(27),18(26),19,21,23-undecaene

14-carbazol-9-yl-11,17-bis(2-phenyl-1-benzofuran-3-yl)-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4,6,8,12,14,16(27),18(26),19,21,23-undecaene (PubChem CID 161465446) has the molecular formula C62H36BN3O4 and a molecular weight of 897.80 g/mol. Its IUPAC name is 14-carbazol-9-yl-11,17-bis(2-phenyl-1-benzofuran-3-yl)-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4,6,8,12,14,16(27),18(26),19,21,23-undecaene.

Molecular Properties

• Compound Name: 14-carbazol-9-yl-11,17-bis(2-phenyl-1-benzofuran-3-yl)-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4,6,8,12,14,16(27),18(26),19,21,23-undecaene
• PubChem CID: 161465446
• Molecular Formula: C62H36BN3O4
• Molecular Weight: 897.80 g/mol
• Exact Mass: 897.28
• IUPAC Name: 14-carbazol-9-yl-11,17-bis(2-phenyl-1-benzofuran-3-yl)-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4,6,8,12,14,16(27),18(26),19,21,23-undecaene
• SMILES: c1ccc(-c2oc3ccccc3c2N2c3cc(-n4c5ccccc5c5ccccc54)cc4c3B(c3oc5ccccc5c32)c2oc3ccccc3c2N4c2c(-c3ccccc3)oc3ccccc23)cc1
• InChI: InChI=1S/C62H36BN3O4/c1-3-19-37(20-4-1)59-55(42-25-9-15-31-50(42)67-59)65-48-35-39(64-46-29-13-7-23-40(46)41-24-8-14-30-47(41)64)36-49-54(48)63(61-57(65)44-27-11-17-33-52(44)69-61)62-58(45-28-12-18-34-53(45)70-62)66(49)56-43-26-10-16-32-51(43)68-60(56)38-21-5-2-6-22-38/h1-36H
• InChIKey: GDQPHEWOTHTIKT-UHFFFAOYSA-N
• XLogP: 15.19
• TPSA: 63.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	897.80
LogP ≤ 5	15.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-carbazol-9-yl-11,17-bis(2-phenyl-1-benzofuran-3-yl)-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4,6,8,12,14,16(27),18(26),19,21,23-undecaene?

The IUPAC name of 14-carbazol-9-yl-11,17-bis(2-phenyl-1-benzofuran-3-yl)-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4,6,8,12,14,16(27),18(26),19,21,23-undecaene (CID 161465446) is 14-carbazol-9-yl-11,17-bis(2-phenyl-1-benzofuran-3-yl)-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4,6,8,12,14,16(27),18(26),19,21,23-undecaene.

What is the SMILES notation for 14-carbazol-9-yl-11,17-bis(2-phenyl-1-benzofuran-3-yl)-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4,6,8,12,14,16(27),18(26),19,21,23-undecaene?

The canonical SMILES for 14-carbazol-9-yl-11,17-bis(2-phenyl-1-benzofuran-3-yl)-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4,6,8,12,14,16(27),18(26),19,21,23-undecaene is c1ccc(-c2oc3ccccc3c2N2c3cc(-n4c5ccccc5c5ccccc54)cc4c3B(c3oc5ccccc5c32)c2oc3ccccc3c2N4c2c(-c3ccccc3)oc3ccccc23)cc1.

What is the InChIKey of 14-carbazol-9-yl-11,17-bis(2-phenyl-1-benzofuran-3-yl)-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4,6,8,12,14,16(27),18(26),19,21,23-undecaene?

The InChIKey is GDQPHEWOTHTIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H36BN3O4/c1-3-19-37(20-4-1)59-55(42-25-9-15-31-50(42)67-59)65-48-35-39(64-46-29-13-7-23-40(46)41-24-8-14-30-47(41)64)36-49-54(48)63(61-57(65)44-27-11-17-33-52(44)69-61)62-58(45-28-12-18-34-53(45)70-62)66(49)56-43-26-10-16-32-51(43)68-60(56)38-21-5-2-6-22-38/h1-36H.

What are the key properties of 14-carbazol-9-yl-11,17-bis(2-phenyl-1-benzofuran-3-yl)-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4,6,8,12,14,16(27),18(26),19,21,23-undecaene?

14-carbazol-9-yl-11,17-bis(2-phenyl-1-benzofuran-3-yl)-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4,6,8,12,14,16(27),18(26),19,21,23-undecaene has a molecular weight of 897.80 g/mol, XLogP of 15.19, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 14-carbazol-9-yl-11,17-bis(2-phenyl-1-benzofuran-3-yl)-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4,6,8,12,14,16(27),18(26),19,21,23-undecaene is sourced from PubChem (CID 161465446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).