4-tert-butyl-11-cyclohexyl-8,14-bis[4-(9,9-dimethylfluoren-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene

C70H63BN2 — CID 172516697

About 4-tert-butyl-11-cyclohexyl-8,14-bis[4-(9,9-dimethylfluoren-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene

4-tert-butyl-11-cyclohexyl-8,14-bis[4-(9,9-dimethylfluoren-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene (PubChem CID 172516697) has the molecular formula C70H63BN2 and a molecular weight of 943.10 g/mol. Its IUPAC name is 4-tert-butyl-11-cyclohexyl-8,14-bis[4-(9,9-dimethylfluoren-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene.

Molecular Properties

• Compound Name: 4-tert-butyl-11-cyclohexyl-8,14-bis[4-(9,9-dimethylfluoren-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
• PubChem CID: 172516697
• Molecular Formula: C70H63BN2
• Molecular Weight: 943.10 g/mol
• Exact Mass: 942.51
• IUPAC Name: 4-tert-butyl-11-cyclohexyl-8,14-bis[4-(9,9-dimethylfluoren-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
• SMILES: CC(C)(C)c1ccc2c(c1)B1c3ccccc3N(c3ccc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)cc3)c3cc(C4CCCCC4)cc(c31)N2c1ccc(-c2ccc3c(c2)C(C)(C)c2ccccc2-3)cc1
• InChI: InChI=1S/C70H63BN2/c1-68(2,3)50-31-38-64-62(43-50)71-61-23-15-16-24-63(61)72(51-32-25-45(26-33-51)47-29-36-55-53-19-11-13-21-57(53)69(4,5)59(55)39-47)65-41-49(44-17-9-8-10-18-44)42-66(67(65)71)73(64)52-34-27-46(28-35-52)48-30-37-56-54-20-12-14-22-58(54)70(6,7)60(56)40-48/h11-16,19-44H,8-10,17-18H2,1-7H3
• InChIKey: ZAGUMOCYUXTOPS-UHFFFAOYSA-N
• XLogP: 17.06
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	943.10
LogP ≤ 5	17.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-11-cyclohexyl-8,14-bis[4-(9,9-dimethylfluoren-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

The IUPAC name of 4-tert-butyl-11-cyclohexyl-8,14-bis[4-(9,9-dimethylfluoren-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene (CID 172516697) is 4-tert-butyl-11-cyclohexyl-8,14-bis[4-(9,9-dimethylfluoren-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene.

What is the SMILES notation for 4-tert-butyl-11-cyclohexyl-8,14-bis[4-(9,9-dimethylfluoren-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

The canonical SMILES for 4-tert-butyl-11-cyclohexyl-8,14-bis[4-(9,9-dimethylfluoren-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene is CC(C)(C)c1ccc2c(c1)B1c3ccccc3N(c3ccc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)cc3)c3cc(C4CCCCC4)cc(c31)N2c1ccc(-c2ccc3c(c2)C(C)(C)c2ccccc2-3)cc1.

What is the InChIKey of 4-tert-butyl-11-cyclohexyl-8,14-bis[4-(9,9-dimethylfluoren-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

The InChIKey is ZAGUMOCYUXTOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H63BN2/c1-68(2,3)50-31-38-64-62(43-50)71-61-23-15-16-24-63(61)72(51-32-25-45(26-33-51)47-29-36-55-53-19-11-13-21-57(53)69(4,5)59(55)39-47)65-41-49(44-17-9-8-10-18-44)42-66(67(65)71)73(64)52-34-27-46(28-35-52)48-30-37-56-54-20-12-14-22-58(54)70(6,7)60(56)40-48/h11-16,19-44H,8-10,17-18H2,1-7H3.

What are the key properties of 4-tert-butyl-11-cyclohexyl-8,14-bis[4-(9,9-dimethylfluoren-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

4-tert-butyl-11-cyclohexyl-8,14-bis[4-(9,9-dimethylfluoren-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene has a molecular weight of 943.10 g/mol, XLogP of 17.06, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-11-cyclohexyl-8,14-bis[4-(9,9-dimethylfluoren-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 172516697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).