11-(1,1-dideuterio-2,2-dimethylpropyl)-8,14-bis[4-(2,2-dimethylpropyl)-2,5-diphenylphenyl]-5,17-bis(3,6-diphenylcarbazol-9-yl)-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

C117H97BN4 — CID 177103339

About 11-(1,1-dideuterio-2,2-dimethylpropyl)-8,14-bis[4-(2,2-dimethylpropyl)-2,5-diphenylphenyl]-5,17-bis(3,6-diphenylcarbazol-9-yl)-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-(1,1-dideuterio-2,2-dimethylpropyl)-8,14-bis[4-(2,2-dimethylpropyl)-2,5-diphenylphenyl]-5,17-bis(3,6-diphenylcarbazol-9-yl)-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 177103339) has the molecular formula C117H97BN4 and a molecular weight of 1571.92 g/mol. Its IUPAC name is 11-(1,1-dideuterio-2,2-dimethylpropyl)-8,14-bis[4-(2,2-dimethylpropyl)-2,5-diphenylphenyl]-5,17-bis(3,6-diphenylcarbazol-9-yl)-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-(1,1-dideuterio-2,2-dimethylpropyl)-8,14-bis[4-(2,2-dimethylpropyl)-2,5-diphenylphenyl]-5,17-bis(3,6-diphenylcarbazol-9-yl)-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: 177103339
• Molecular Formula: C117H97BN4
• Molecular Weight: 1571.92 g/mol
• Exact Mass: 1570.79
• IUPAC Name: 11-(1,1-dideuterio-2,2-dimethylpropyl)-8,14-bis[4-(2,2-dimethylpropyl)-2,5-diphenylphenyl]-5,17-bis(3,6-diphenylcarbazol-9-yl)-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: [2H]C([2H])(c1cc2c3c(c1)N(c1cc(-c4ccccc4)c(CC(C)(C)C)cc1-c1ccccc1)c1cc(-n4c5ccc(-c6ccccc6)cc5c5cc(-c6ccccc6)ccc54)ccc1B3c1ccc(-n3c4ccc(-c5ccccc5)cc4c4cc(-c5ccccc5)ccc43)cc1N2c1cc(-c2ccccc2)c(CC(C)(C)C)cc1-c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C117H97BN4/c1-115(2,3)74-77-62-112-114-113(63-77)122(109-73-95(83-44-28-15-29-45-83)91(76-117(7,8)9)69-97(109)85-48-32-17-33-49-85)111-71-93(120-106-60-52-88(80-38-22-12-23-39-80)66-100(106)101-67-89(53-61-107(101)120)81-40-24-13-25-41-81)55-57-103(111)118(114)102-56-54-92(119-104-58-50-86(78-34-18-10-19-35-78)64-98(104)99-65-87(51-59-105(99)119)79-36-20-11-21-37-79)70-110(102)121(112)108-72-94(82-42-26-14-27-43-82)90(75-116(4,5)6)68-96(108)84-46-30-16-31-47-84/h10-73H,74-76H2,1-9H3/i74D2
• InChIKey: DEDVYQLRYBQBAL-WSICNMJNSA-N
• XLogP: 30.07
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1571.92
LogP ≤ 5	30.07
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 11-(1,1-dideuterio-2,2-dimethylpropyl)-8,14-bis[4-(2,2-dimethylpropyl)-2,5-diphenylphenyl]-5,17-bis(3,6-diphenylcarbazol-9-yl)-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-(1,1-dideuterio-2,2-dimethylpropyl)-8,14-bis[4-(2,2-dimethylpropyl)-2,5-diphenylphenyl]-5,17-bis(3,6-diphenylcarbazol-9-yl)-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 177103339) is 11-(1,1-dideuterio-2,2-dimethylpropyl)-8,14-bis[4-(2,2-dimethylpropyl)-2,5-diphenylphenyl]-5,17-bis(3,6-diphenylcarbazol-9-yl)-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-(1,1-dideuterio-2,2-dimethylpropyl)-8,14-bis[4-(2,2-dimethylpropyl)-2,5-diphenylphenyl]-5,17-bis(3,6-diphenylcarbazol-9-yl)-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-(1,1-dideuterio-2,2-dimethylpropyl)-8,14-bis[4-(2,2-dimethylpropyl)-2,5-diphenylphenyl]-5,17-bis(3,6-diphenylcarbazol-9-yl)-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 [2H]C([2H])(c1cc2c3c(c1)N(c1cc(-c4ccccc4)c(CC(C)(C)C)cc1-c1ccccc1)c1cc(-n4c5ccc(-c6ccccc6)cc5c5cc(-c6ccccc6)ccc54)ccc1B3c1ccc(-n3c4ccc(-c5ccccc5)cc4c4cc(-c5ccccc5)ccc43)cc1N2c1cc(-c2ccccc2)c(CC(C)(C)C)cc1-c1ccccc1)C(C)(C)C.

What is the InChIKey of 11-(1,1-dideuterio-2,2-dimethylpropyl)-8,14-bis[4-(2,2-dimethylpropyl)-2,5-diphenylphenyl]-5,17-bis(3,6-diphenylcarbazol-9-yl)-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 DEDVYQLRYBQBAL-WSICNMJNSA-N. The full InChI is InChI=1S/C117H97BN4/c1-115(2,3)74-77-62-112-114-113(63-77)122(109-73-95(83-44-28-15-29-45-83)91(76-117(7,8)9)69-97(109)85-48-32-17-33-49-85)111-71-93(120-106-60-52-88(80-38-22-12-23-39-80)66-100(106)101-67-89(53-61-107(101)120)81-40-24-13-25-41-81)55-57-103(111)118(114)102-56-54-92(119-104-58-50-86(78-34-18-10-19-35-78)64-98(104)99-65-87(51-59-105(99)119)79-36-20-11-21-37-79)70-110(102)121(112)108-72-94(82-42-26-14-27-43-82)90(75-116(4,5)6)68-96(108)84-46-30-16-31-47-84/h10-73H,74-76H2,1-9H3/i74D2.

What are the key properties of 11-(1,1-dideuterio-2,2-dimethylpropyl)-8,14-bis[4-(2,2-dimethylpropyl)-2,5-diphenylphenyl]-5,17-bis(3,6-diphenylcarbazol-9-yl)-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-(1,1-dideuterio-2,2-dimethylpropyl)-8,14-bis[4-(2,2-dimethylpropyl)-2,5-diphenylphenyl]-5,17-bis(3,6-diphenylcarbazol-9-yl)-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 1571.92 g/mol, XLogP of 30.07, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(1,1-dideuterio-2,2-dimethylpropyl)-8,14-bis[4-(2,2-dimethylpropyl)-2,5-diphenylphenyl]-5,17-bis(3,6-diphenylcarbazol-9-yl)-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 177103339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).