11-(4-tert-butylphenyl)-5,17-bis(2,7-ditert-butylcarbazol-9-yl)-8,14-bis(3,5-diphenyl-4-pyridinyl)-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

C102H93BN6 — CID 169024826

About 11-(4-tert-butylphenyl)-5,17-bis(2,7-ditert-butylcarbazol-9-yl)-8,14-bis(3,5-diphenyl-4-pyridinyl)-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

11-(4-tert-butylphenyl)-5,17-bis(2,7-ditert-butylcarbazol-9-yl)-8,14-bis(3,5-diphenyl-4-pyridinyl)-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 169024826) has the molecular formula C102H93BN6 and a molecular weight of 1413.72 g/mol. Its IUPAC name is 11-(4-tert-butylphenyl)-5,17-bis(2,7-ditert-butylcarbazol-9-yl)-8,14-bis(3,5-diphenyl-4-pyridinyl)-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: 11-(4-tert-butylphenyl)-5,17-bis(2,7-ditert-butylcarbazol-9-yl)-8,14-bis(3,5-diphenyl-4-pyridinyl)-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: 169024826
• Molecular Formula: C102H93BN6
• Molecular Weight: 1413.72 g/mol
• Exact Mass: 1412.76
• IUPAC Name: 11-(4-tert-butylphenyl)-5,17-bis(2,7-ditert-butylcarbazol-9-yl)-8,14-bis(3,5-diphenyl-4-pyridinyl)-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)c1ccc(-c2cc3c4c(c2)N(c2c(-c5ccccc5)cncc2-c2ccccc2)c2cc(-n5c6cc(C(C)(C)C)ccc6c6ccc(C(C)(C)C)cc65)ccc2B4c2ccc(-n4c5cc(C(C)(C)C)ccc5c5ccc(C(C)(C)C)cc54)cc2N3c2c(-c3ccccc3)cncc2-c2ccccc2)cc1
• InChI: InChI=1S/C102H93BN6/c1-98(2,3)70-38-36-64(37-39-70)69-52-93-95-94(53-69)109(97-83(67-32-24-18-25-33-67)62-105-63-84(97)68-34-26-19-27-35-68)92-59-76(107-89-56-73(101(10,11)12)42-48-79(89)80-49-43-74(57-90(80)107)102(13,14)15)45-51-86(92)103(95)85-50-44-75(106-87-54-71(99(4,5)6)40-46-77(87)78-47-41-72(55-88(78)106)100(7,8)9)58-91(85)108(93)96-81(65-28-20-16-21-29-65)60-104-61-82(96)66-30-22-17-23-31-66/h16-63H,1-15H3
• InChIKey: FSAYHVDBUQBUFZ-UHFFFAOYSA-N
• XLogP: 25.58
• TPSA: 42.12 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1413.72
LogP ≤ 5	25.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-(4-tert-butylphenyl)-5,17-bis(2,7-ditert-butylcarbazol-9-yl)-8,14-bis(3,5-diphenyl-4-pyridinyl)-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 11-(4-tert-butylphenyl)-5,17-bis(2,7-ditert-butylcarbazol-9-yl)-8,14-bis(3,5-diphenyl-4-pyridinyl)-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 169024826) is 11-(4-tert-butylphenyl)-5,17-bis(2,7-ditert-butylcarbazol-9-yl)-8,14-bis(3,5-diphenyl-4-pyridinyl)-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 11-(4-tert-butylphenyl)-5,17-bis(2,7-ditert-butylcarbazol-9-yl)-8,14-bis(3,5-diphenyl-4-pyridinyl)-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 11-(4-tert-butylphenyl)-5,17-bis(2,7-ditert-butylcarbazol-9-yl)-8,14-bis(3,5-diphenyl-4-pyridinyl)-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)c1ccc(-c2cc3c4c(c2)N(c2c(-c5ccccc5)cncc2-c2ccccc2)c2cc(-n5c6cc(C(C)(C)C)ccc6c6ccc(C(C)(C)C)cc65)ccc2B4c2ccc(-n4c5cc(C(C)(C)C)ccc5c5ccc(C(C)(C)C)cc54)cc2N3c2c(-c3ccccc3)cncc2-c2ccccc2)cc1.

What is the InChIKey of 11-(4-tert-butylphenyl)-5,17-bis(2,7-ditert-butylcarbazol-9-yl)-8,14-bis(3,5-diphenyl-4-pyridinyl)-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 FSAYHVDBUQBUFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C102H93BN6/c1-98(2,3)70-38-36-64(37-39-70)69-52-93-95-94(53-69)109(97-83(67-32-24-18-25-33-67)62-105-63-84(97)68-34-26-19-27-35-68)92-59-76(107-89-56-73(101(10,11)12)42-48-79(89)80-49-43-74(57-90(80)107)102(13,14)15)45-51-86(92)103(95)85-50-44-75(106-87-54-71(99(4,5)6)40-46-77(87)78-47-41-72(55-88(78)106)100(7,8)9)58-91(85)108(93)96-81(65-28-20-16-21-29-65)60-104-61-82(96)66-30-22-17-23-31-66/h16-63H,1-15H3.

What are the key properties of 11-(4-tert-butylphenyl)-5,17-bis(2,7-ditert-butylcarbazol-9-yl)-8,14-bis(3,5-diphenyl-4-pyridinyl)-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?

11-(4-tert-butylphenyl)-5,17-bis(2,7-ditert-butylcarbazol-9-yl)-8,14-bis(3,5-diphenyl-4-pyridinyl)-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 1413.72 g/mol, XLogP of 25.58, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(4-tert-butylphenyl)-5,17-bis(2,7-ditert-butylcarbazol-9-yl)-8,14-bis(3,5-diphenyl-4-pyridinyl)-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 169024826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).