5-(4-tert-butyl-2-carbazol-9-yl-6-dibenzofuran-1-ylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-14,17-bis(2,4-diphenylphenyl)-8-(2,6-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

C126H97BN4O — CID 170532915

About 5-(4-tert-butyl-2-carbazol-9-yl-6-dibenzofuran-1-ylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-14,17-bis(2,4-diphenylphenyl)-8-(2,6-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

5-(4-tert-butyl-2-carbazol-9-yl-6-dibenzofuran-1-ylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-14,17-bis(2,4-diphenylphenyl)-8-(2,6-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (PubChem CID 170532915) has the molecular formula C126H97BN4O and a molecular weight of 1694.00 g/mol. Its IUPAC name is 5-(4-tert-butyl-2-carbazol-9-yl-6-dibenzofuran-1-ylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-14,17-bis(2,4-diphenylphenyl)-8-(2,6-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 5-(4-tert-butyl-2-carbazol-9-yl-6-dibenzofuran-1-ylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-14,17-bis(2,4-diphenylphenyl)-8-(2,6-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• PubChem CID: 170532915
• Molecular Formula: C126H97BN4O
• Molecular Weight: 1694.00 g/mol
• Exact Mass: 1692.78
• IUPAC Name: 5-(4-tert-butyl-2-carbazol-9-yl-6-dibenzofuran-1-ylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-14,17-bis(2,4-diphenylphenyl)-8-(2,6-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• SMILES: CC(C)(C)c1cc(-c2cccc3oc4ccccc4c23)c(-c2ccc3c(c2)N(c2c(-c4ccccc4)cccc2-c2ccccc2)c2cc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)cc4c2B3c2ccc(-c3ccc(-c5ccccc5)cc3-c3ccccc3)cc2N4c2ccc(-c3ccccc3)cc2-c2ccccc2)c(-n2c3ccccc3c3ccccc32)c1
• InChI: InChI=1S/C126H97BN4O/c1-124(2,3)90-62-68-111-103(74-90)104-75-91(125(4,5)6)63-69-112(104)128(111)93-78-116-122-117(79-93)131(123-95(82-40-20-12-21-41-82)51-34-52-96(123)83-42-22-13-23-43-83)114-73-89(120-105(99-53-35-57-119-121(99)100-50-30-33-56-118(100)132-119)76-92(126(7,8)9)77-115(120)129-108-54-31-28-48-97(108)98-49-29-32-55-109(98)129)60-66-107(114)127(122)106-65-59-88(94-64-58-86(80-36-16-10-17-37-80)70-101(94)84-44-24-14-25-45-84)72-113(106)130(116)110-67-61-87(81-38-18-11-19-39-81)71-102(110)85-46-26-15-27-47-85/h10-79H,1-9H3
• InChIKey: OBEATUXRIUGNFP-UHFFFAOYSA-N
• XLogP: 32.76
• TPSA: 29.48 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1694.00
LogP ≤ 5	32.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butyl-2-carbazol-9-yl-6-dibenzofuran-1-ylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-14,17-bis(2,4-diphenylphenyl)-8-(2,6-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The IUPAC name of 5-(4-tert-butyl-2-carbazol-9-yl-6-dibenzofuran-1-ylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-14,17-bis(2,4-diphenylphenyl)-8-(2,6-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (CID 170532915) is 5-(4-tert-butyl-2-carbazol-9-yl-6-dibenzofuran-1-ylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-14,17-bis(2,4-diphenylphenyl)-8-(2,6-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

What is the SMILES notation for 5-(4-tert-butyl-2-carbazol-9-yl-6-dibenzofuran-1-ylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-14,17-bis(2,4-diphenylphenyl)-8-(2,6-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The canonical SMILES for 5-(4-tert-butyl-2-carbazol-9-yl-6-dibenzofuran-1-ylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-14,17-bis(2,4-diphenylphenyl)-8-(2,6-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is CC(C)(C)c1cc(-c2cccc3oc4ccccc4c23)c(-c2ccc3c(c2)N(c2c(-c4ccccc4)cccc2-c2ccccc2)c2cc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)cc4c2B3c2ccc(-c3ccc(-c5ccccc5)cc3-c3ccccc3)cc2N4c2ccc(-c3ccccc3)cc2-c2ccccc2)c(-n2c3ccccc3c3ccccc32)c1.

What is the InChIKey of 5-(4-tert-butyl-2-carbazol-9-yl-6-dibenzofuran-1-ylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-14,17-bis(2,4-diphenylphenyl)-8-(2,6-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The InChIKey is OBEATUXRIUGNFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C126H97BN4O/c1-124(2,3)90-62-68-111-103(74-90)104-75-91(125(4,5)6)63-69-112(104)128(111)93-78-116-122-117(79-93)131(123-95(82-40-20-12-21-41-82)51-34-52-96(123)83-42-22-13-23-43-83)114-73-89(120-105(99-53-35-57-119-121(99)100-50-30-33-56-118(100)132-119)76-92(126(7,8)9)77-115(120)129-108-54-31-28-48-97(108)98-49-29-32-55-109(98)129)60-66-107(114)127(122)106-65-59-88(94-64-58-86(80-36-16-10-17-37-80)70-101(94)84-44-24-14-25-45-84)72-113(106)130(116)110-67-61-87(81-38-18-11-19-39-81)71-102(110)85-46-26-15-27-47-85/h10-79H,1-9H3.

What are the key properties of 5-(4-tert-butyl-2-carbazol-9-yl-6-dibenzofuran-1-ylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-14,17-bis(2,4-diphenylphenyl)-8-(2,6-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

5-(4-tert-butyl-2-carbazol-9-yl-6-dibenzofuran-1-ylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-14,17-bis(2,4-diphenylphenyl)-8-(2,6-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 1694.00 g/mol, XLogP of 32.76, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-tert-butyl-2-carbazol-9-yl-6-dibenzofuran-1-ylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-14,17-bis(2,4-diphenylphenyl)-8-(2,6-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 170532915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).