5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-[(E)-1-[(7Z,9Z)-11-methylidene-5,6-dihydrobenzo[9]annulen-6-yl]prop-1-en-2-yl]-8,14-di(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

C111H95BN4 — CID 174088247

About 5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-[(E)-1-[(7Z,9Z)-11-methylidene-5,6-dihydrobenzo[9]annulen-6-yl]prop-1-en-2-yl]-8,14-di(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

5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-[(E)-1-[(7Z,9Z)-11-methylidene-5,6-dihydrobenzo[9]annulen-6-yl]prop-1-en-2-yl]-8,14-di(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 174088247) has the molecular formula C111H95BN4 and a molecular weight of 1495.82 g/mol. Its IUPAC name is 5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-[(E)-1-[(7Z,9Z)-11-methylidene-5,6-dihydrobenzo[9]annulen-6-yl]prop-1-en-2-yl]-8,14-di(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: 5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-[(E)-1-[(7Z,9Z)-11-methylidene-5,6-dihydrobenzo[9]annulen-6-yl]prop-1-en-2-yl]-8,14-di(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: 174088247
• Molecular Formula: C111H95BN4
• Molecular Weight: 1495.82 g/mol
• Exact Mass: 1494.76
• IUPAC Name: 5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-[(E)-1-[(7Z,9Z)-11-methylidene-5,6-dihydrobenzo[9]annulen-6-yl]prop-1-en-2-yl]-8,14-di(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=C1/C=C\C=C/C(/C=C(\C)c2cc3c4c(c2)N(c2ccc5c6ccccc6c6ccccc6c5c2)c2cc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)ccc2B4c2ccc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)cc2N3c2ccc3c4ccccc4c4ccccc4c3c2)Cc2ccccc21
• InChI: InChI=1S/C111H95BN4/c1-67-27-15-16-28-69(56-70-29-17-18-30-80(67)70)55-68(2)71-57-105-107-106(58-71)116(77-44-48-90-86-36-22-20-32-82(86)84-34-24-26-38-88(84)92(90)64-77)104-66-79(114-101-53-41-74(110(9,10)11)61-95(101)96-62-75(111(12,13)14)42-54-102(96)114)46-50-98(104)112(107)97-49-45-78(113-99-51-39-72(108(3,4)5)59-93(99)94-60-73(109(6,7)8)40-52-100(94)113)65-103(97)115(105)76-43-47-89-85-35-21-19-31-81(85)83-33-23-25-37-87(83)91(89)63-76/h15-55,57-66,69H,1,56H2,2-14H3/b27-15-,28-16-,68-55+
• InChIKey: OIGJXJNEDLGITC-MIELBGEXSA-N
• XLogP: 28.47
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1495.82
LogP ≤ 5	28.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-[(E)-1-[(7Z,9Z)-11-methylidene-5,6-dihydrobenzo[9]annulen-6-yl]prop-1-en-2-yl]-8,14-di(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 5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-[(E)-1-[(7Z,9Z)-11-methylidene-5,6-dihydrobenzo[9]annulen-6-yl]prop-1-en-2-yl]-8,14-di(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 174088247) is 5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-[(E)-1-[(7Z,9Z)-11-methylidene-5,6-dihydrobenzo[9]annulen-6-yl]prop-1-en-2-yl]-8,14-di(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 5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-[(E)-1-[(7Z,9Z)-11-methylidene-5,6-dihydrobenzo[9]annulen-6-yl]prop-1-en-2-yl]-8,14-di(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 5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-[(E)-1-[(7Z,9Z)-11-methylidene-5,6-dihydrobenzo[9]annulen-6-yl]prop-1-en-2-yl]-8,14-di(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=C1/C=C\C=C/C(/C=C(\C)c2cc3c4c(c2)N(c2ccc5c6ccccc6c6ccccc6c5c2)c2cc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)ccc2B4c2ccc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)cc2N3c2ccc3c4ccccc4c4ccccc4c3c2)Cc2ccccc21.

What is the InChIKey of 5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-[(E)-1-[(7Z,9Z)-11-methylidene-5,6-dihydrobenzo[9]annulen-6-yl]prop-1-en-2-yl]-8,14-di(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 OIGJXJNEDLGITC-MIELBGEXSA-N. The full InChI is InChI=1S/C111H95BN4/c1-67-27-15-16-28-69(56-70-29-17-18-30-80(67)70)55-68(2)71-57-105-107-106(58-71)116(77-44-48-90-86-36-22-20-32-82(86)84-34-24-26-38-88(84)92(90)64-77)104-66-79(114-101-53-41-74(110(9,10)11)61-95(101)96-62-75(111(12,13)14)42-54-102(96)114)46-50-98(104)112(107)97-49-45-78(113-99-51-39-72(108(3,4)5)59-93(99)94-60-73(109(6,7)8)40-52-100(94)113)65-103(97)115(105)76-43-47-89-85-35-21-19-31-81(85)83-33-23-25-37-87(83)91(89)63-76/h15-55,57-66,69H,1,56H2,2-14H3/b27-15-,28-16-,68-55+.

What are the key properties of 5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-[(E)-1-[(7Z,9Z)-11-methylidene-5,6-dihydrobenzo[9]annulen-6-yl]prop-1-en-2-yl]-8,14-di(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?

5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-[(E)-1-[(7Z,9Z)-11-methylidene-5,6-dihydrobenzo[9]annulen-6-yl]prop-1-en-2-yl]-8,14-di(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 1495.82 g/mol, XLogP of 28.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-[(E)-1-[(7Z,9Z)-11-methylidene-5,6-dihydrobenzo[9]annulen-6-yl]prop-1-en-2-yl]-8,14-di(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 174088247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).