8,14-bis[2,5-bis(3-tert-butylphenyl)-4-(2,2-dimethylpropyl)phenyl]-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(1,1-dideuterio-2,2-dimethylpropyl)-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

C125H145BN4 — CID 177102970

About 8,14-bis[2,5-bis(3-tert-butylphenyl)-4-(2,2-dimethylpropyl)phenyl]-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(1,1-dideuterio-2,2-dimethylpropyl)-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

8,14-bis[2,5-bis(3-tert-butylphenyl)-4-(2,2-dimethylpropyl)phenyl]-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(1,1-dideuterio-2,2-dimethylpropyl)-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 177102970) has the molecular formula C125H145BN4 and a molecular weight of 1716.39 g/mol. Its IUPAC name is 8,14-bis[2,5-bis(3-tert-butylphenyl)-4-(2,2-dimethylpropyl)phenyl]-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(1,1-dideuterio-2,2-dimethylpropyl)-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: 8,14-bis[2,5-bis(3-tert-butylphenyl)-4-(2,2-dimethylpropyl)phenyl]-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(1,1-dideuterio-2,2-dimethylpropyl)-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: 177102970
• Molecular Formula: C125H145BN4
• Molecular Weight: 1716.39 g/mol
• Exact Mass: 1715.17
• IUPAC Name: 8,14-bis[2,5-bis(3-tert-butylphenyl)-4-(2,2-dimethylpropyl)phenyl]-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(1,1-dideuterio-2,2-dimethylpropyl)-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(-c4cccc(C(C)(C)C)c4)c(CC(C)(C)C)cc1-c1cccc(C(C)(C)C)c1)c1cc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)ccc1B3c1ccc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)cc1N2c1cc(-c2cccc(C(C)(C)C)c2)c(CC(C)(C)C)cc1-c1cccc(C(C)(C)C)c1)C(C)(C)C
• InChI: InChI=1S/C125H145BN4/c1-115(2,3)74-77-58-112-114-113(59-77)130(109-73-95(79-39-35-43-85(61-79)119(13,14)15)83(76-117(7,8)9)65-97(109)81-41-37-45-87(63-81)121(19,20)21)111-71-93(128-106-56-48-90(124(28,29)30)68-100(106)101-69-91(125(31,32)33)49-57-107(101)128)51-53-103(111)126(114)102-52-50-92(127-104-54-46-88(122(22,23)24)66-98(104)99-67-89(123(25,26)27)47-55-105(99)127)70-110(102)129(112)108-72-94(78-38-34-42-84(60-78)118(10,11)12)82(75-116(4,5)6)64-96(108)80-40-36-44-86(62-80)120(16,17)18/h34-73H,74-76H2,1-33H3/i74D2
• InChIKey: QHSQTTSMFHWTKA-WSICNMJNSA-N
• XLogP: 33.78
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1716.39
LogP ≤ 5	33.78
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 8,14-bis[2,5-bis(3-tert-butylphenyl)-4-(2,2-dimethylpropyl)phenyl]-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(1,1-dideuterio-2,2-dimethylpropyl)-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 8,14-bis[2,5-bis(3-tert-butylphenyl)-4-(2,2-dimethylpropyl)phenyl]-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(1,1-dideuterio-2,2-dimethylpropyl)-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 177102970) is 8,14-bis[2,5-bis(3-tert-butylphenyl)-4-(2,2-dimethylpropyl)phenyl]-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(1,1-dideuterio-2,2-dimethylpropyl)-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 8,14-bis[2,5-bis(3-tert-butylphenyl)-4-(2,2-dimethylpropyl)phenyl]-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(1,1-dideuterio-2,2-dimethylpropyl)-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 8,14-bis[2,5-bis(3-tert-butylphenyl)-4-(2,2-dimethylpropyl)phenyl]-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(1,1-dideuterio-2,2-dimethylpropyl)-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(-c4cccc(C(C)(C)C)c4)c(CC(C)(C)C)cc1-c1cccc(C(C)(C)C)c1)c1cc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)ccc1B3c1ccc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)cc1N2c1cc(-c2cccc(C(C)(C)C)c2)c(CC(C)(C)C)cc1-c1cccc(C(C)(C)C)c1)C(C)(C)C.

What is the InChIKey of 8,14-bis[2,5-bis(3-tert-butylphenyl)-4-(2,2-dimethylpropyl)phenyl]-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(1,1-dideuterio-2,2-dimethylpropyl)-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 QHSQTTSMFHWTKA-WSICNMJNSA-N. The full InChI is InChI=1S/C125H145BN4/c1-115(2,3)74-77-58-112-114-113(59-77)130(109-73-95(79-39-35-43-85(61-79)119(13,14)15)83(76-117(7,8)9)65-97(109)81-41-37-45-87(63-81)121(19,20)21)111-71-93(128-106-56-48-90(124(28,29)30)68-100(106)101-69-91(125(31,32)33)49-57-107(101)128)51-53-103(111)126(114)102-52-50-92(127-104-54-46-88(122(22,23)24)66-98(104)99-67-89(123(25,26)27)47-55-105(99)127)70-110(102)129(112)108-72-94(78-38-34-42-84(60-78)118(10,11)12)82(75-116(4,5)6)64-96(108)80-40-36-44-86(62-80)120(16,17)18/h34-73H,74-76H2,1-33H3/i74D2.

What are the key properties of 8,14-bis[2,5-bis(3-tert-butylphenyl)-4-(2,2-dimethylpropyl)phenyl]-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(1,1-dideuterio-2,2-dimethylpropyl)-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?

8,14-bis[2,5-bis(3-tert-butylphenyl)-4-(2,2-dimethylpropyl)phenyl]-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(1,1-dideuterio-2,2-dimethylpropyl)-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 1716.39 g/mol, XLogP of 33.78, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8,14-bis[2,5-bis(3-tert-butylphenyl)-4-(2,2-dimethylpropyl)phenyl]-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(1,1-dideuterio-2,2-dimethylpropyl)-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 177102970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).