8-[10-[(1Z)-buta-1,3-dienyl]-9-methylphenanthren-3-yl]-5,11,17-tris(3,6-ditert-butylcarbazol-9-yl)-14-triphenylen-2-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

C115H106BN5 — CID 174087453

About 8-[10-[(1Z)-buta-1,3-dienyl]-9-methylphenanthren-3-yl]-5,11,17-tris(3,6-ditert-butylcarbazol-9-yl)-14-triphenylen-2-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

8-[10-[(1Z)-buta-1,3-dienyl]-9-methylphenanthren-3-yl]-5,11,17-tris(3,6-ditert-butylcarbazol-9-yl)-14-triphenylen-2-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 174087453) has the molecular formula C115H106BN5 and a molecular weight of 1568.96 g/mol. Its IUPAC name is 8-[10-[(1Z)-buta-1,3-dienyl]-9-methylphenanthren-3-yl]-5,11,17-tris(3,6-ditert-butylcarbazol-9-yl)-14-triphenylen-2-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: 8-[10-[(1Z)-buta-1,3-dienyl]-9-methylphenanthren-3-yl]-5,11,17-tris(3,6-ditert-butylcarbazol-9-yl)-14-triphenylen-2-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: 174087453
• Molecular Formula: C115H106BN5
• Molecular Weight: 1568.96 g/mol
• Exact Mass: 1567.85
• IUPAC Name: 8-[10-[(1Z)-buta-1,3-dienyl]-9-methylphenanthren-3-yl]-5,11,17-tris(3,6-ditert-butylcarbazol-9-yl)-14-triphenylen-2-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: C=C/C=C\c1c(C)c2ccccc2c2cc(N3c4cc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)ccc4B4c5ccc(-n6c7ccc(C(C)(C)C)cc7c7cc(C(C)(C)C)ccc76)cc5N(c5ccc6c7ccccc7c7ccccc7c6c5)c5cc(-n6c7ccc(C(C)(C)C)cc7c7cc(C(C)(C)C)ccc76)cc3c54)ccc12
• InChI: InChI=1S/C115H106BN5/c1-21-22-29-80-68(2)81-30-23-24-31-82(81)89-62-75(42-46-87(80)89)119-105-64-77(117-99-50-36-69(110(3,4)5)56-91(99)92-57-70(111(6,7)8)37-51-100(92)117)44-48-97(105)116-98-49-45-78(118-101-52-38-71(112(9,10)11)58-93(101)94-59-72(113(12,13)14)39-53-102(94)118)65-106(98)120(76-43-47-88-85-34-26-25-32-83(85)84-33-27-28-35-86(84)90(88)63-76)108-67-79(66-107(119)109(108)116)121-103-54-40-73(114(15,16)17)60-95(103)96-61-74(115(18,19)20)41-55-104(96)121/h21-67H,1H2,2-20H3/b29-22-
• InChIKey: LEJKBBCXFYMRFS-IADYIPOJSA-N
• XLogP: 30.12
• TPSA: 21.27 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1568.96
LogP ≤ 5	30.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[10-[(1Z)-buta-1,3-dienyl]-9-methylphenanthren-3-yl]-5,11,17-tris(3,6-ditert-butylcarbazol-9-yl)-14-triphenylen-2-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 8-[10-[(1Z)-buta-1,3-dienyl]-9-methylphenanthren-3-yl]-5,11,17-tris(3,6-ditert-butylcarbazol-9-yl)-14-triphenylen-2-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 174087453) is 8-[10-[(1Z)-buta-1,3-dienyl]-9-methylphenanthren-3-yl]-5,11,17-tris(3,6-ditert-butylcarbazol-9-yl)-14-triphenylen-2-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 8-[10-[(1Z)-buta-1,3-dienyl]-9-methylphenanthren-3-yl]-5,11,17-tris(3,6-ditert-butylcarbazol-9-yl)-14-triphenylen-2-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 8-[10-[(1Z)-buta-1,3-dienyl]-9-methylphenanthren-3-yl]-5,11,17-tris(3,6-ditert-butylcarbazol-9-yl)-14-triphenylen-2-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 C=C/C=C\c1c(C)c2ccccc2c2cc(N3c4cc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)ccc4B4c5ccc(-n6c7ccc(C(C)(C)C)cc7c7cc(C(C)(C)C)ccc76)cc5N(c5ccc6c7ccccc7c7ccccc7c6c5)c5cc(-n6c7ccc(C(C)(C)C)cc7c7cc(C(C)(C)C)ccc76)cc3c54)ccc12.

What is the InChIKey of 8-[10-[(1Z)-buta-1,3-dienyl]-9-methylphenanthren-3-yl]-5,11,17-tris(3,6-ditert-butylcarbazol-9-yl)-14-triphenylen-2-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 LEJKBBCXFYMRFS-IADYIPOJSA-N. The full InChI is InChI=1S/C115H106BN5/c1-21-22-29-80-68(2)81-30-23-24-31-82(81)89-62-75(42-46-87(80)89)119-105-64-77(117-99-50-36-69(110(3,4)5)56-91(99)92-57-70(111(6,7)8)37-51-100(92)117)44-48-97(105)116-98-49-45-78(118-101-52-38-71(112(9,10)11)58-93(101)94-59-72(113(12,13)14)39-53-102(94)118)65-106(98)120(76-43-47-88-85-34-26-25-32-83(85)84-33-27-28-35-86(84)90(88)63-76)108-67-79(66-107(119)109(108)116)121-103-54-40-73(114(15,16)17)60-95(103)96-61-74(115(18,19)20)41-55-104(96)121/h21-67H,1H2,2-20H3/b29-22-.

What are the key properties of 8-[10-[(1Z)-buta-1,3-dienyl]-9-methylphenanthren-3-yl]-5,11,17-tris(3,6-ditert-butylcarbazol-9-yl)-14-triphenylen-2-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?

8-[10-[(1Z)-buta-1,3-dienyl]-9-methylphenanthren-3-yl]-5,11,17-tris(3,6-ditert-butylcarbazol-9-yl)-14-triphenylen-2-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 1568.96 g/mol, XLogP of 30.12, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[10-[(1Z)-buta-1,3-dienyl]-9-methylphenanthren-3-yl]-5,11,17-tris(3,6-ditert-butylcarbazol-9-yl)-14-triphenylen-2-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 174087453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).