11-tert-butyl-N,N-bis(9,9-dimethylfluoren-1-yl)-8,14-diphenyl-6,8,14-triaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine

C63H53BN4 — CID 160840931

About 11-tert-butyl-N,N-bis(9,9-dimethylfluoren-1-yl)-8,14-diphenyl-6,8,14-triaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine

11-tert-butyl-N,N-bis(9,9-dimethylfluoren-1-yl)-8,14-diphenyl-6,8,14-triaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine (PubChem CID 160840931) has the molecular formula C63H53BN4 and a molecular weight of 876.96 g/mol. Its IUPAC name is 11-tert-butyl-N,N-bis(9,9-dimethylfluoren-1-yl)-8,14-diphenyl-6,8,14-triaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine.

Molecular Properties

• Compound Name: 11-tert-butyl-N,N-bis(9,9-dimethylfluoren-1-yl)-8,14-diphenyl-6,8,14-triaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine
• PubChem CID: 160840931
• Molecular Formula: C63H53BN4
• Molecular Weight: 876.96 g/mol
• Exact Mass: 876.44
• IUPAC Name: 11-tert-butyl-N,N-bis(9,9-dimethylfluoren-1-yl)-8,14-diphenyl-6,8,14-triaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine
• SMILES: CC(C)(C)c1cc2c3c(c1)N(c1ccccc1)c1nc(N(c4cccc5c4C(C)(C)c4ccccc4-5)c4cccc5c4C(C)(C)c4ccccc4-5)ccc1B3c1ccccc1N2c1ccccc1
• InChI: InChI=1S/C63H53BN4/c1-61(2,3)40-38-54-59-55(39-40)67(42-24-12-9-13-25-42)60-50(64(59)49-32-18-19-33-51(49)66(54)41-22-10-8-11-23-41)36-37-56(65-60)68(52-34-20-28-45-43-26-14-16-30-47(43)62(4,5)57(45)52)53-35-21-29-46-44-27-15-17-31-48(44)63(6,7)58(46)53/h8-39H,1-7H3
• InChIKey: HOCMVGINADRIPG-UHFFFAOYSA-N
• XLogP: 14.54
• TPSA: 22.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	876.96
LogP ≤ 5	14.54
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-tert-butyl-N,N-bis(9,9-dimethylfluoren-1-yl)-8,14-diphenyl-6,8,14-triaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine?

The IUPAC name of 11-tert-butyl-N,N-bis(9,9-dimethylfluoren-1-yl)-8,14-diphenyl-6,8,14-triaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine (CID 160840931) is 11-tert-butyl-N,N-bis(9,9-dimethylfluoren-1-yl)-8,14-diphenyl-6,8,14-triaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine.

What is the SMILES notation for 11-tert-butyl-N,N-bis(9,9-dimethylfluoren-1-yl)-8,14-diphenyl-6,8,14-triaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine?

The canonical SMILES for 11-tert-butyl-N,N-bis(9,9-dimethylfluoren-1-yl)-8,14-diphenyl-6,8,14-triaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine is CC(C)(C)c1cc2c3c(c1)N(c1ccccc1)c1nc(N(c4cccc5c4C(C)(C)c4ccccc4-5)c4cccc5c4C(C)(C)c4ccccc4-5)ccc1B3c1ccccc1N2c1ccccc1.

What is the InChIKey of 11-tert-butyl-N,N-bis(9,9-dimethylfluoren-1-yl)-8,14-diphenyl-6,8,14-triaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine?

The InChIKey is HOCMVGINADRIPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H53BN4/c1-61(2,3)40-38-54-59-55(39-40)67(42-24-12-9-13-25-42)60-50(64(59)49-32-18-19-33-51(49)66(54)41-22-10-8-11-23-41)36-37-56(65-60)68(52-34-20-28-45-43-26-14-16-30-47(43)62(4,5)57(45)52)53-35-21-29-46-44-27-15-17-31-48(44)63(6,7)58(46)53/h8-39H,1-7H3.

What are the key properties of 11-tert-butyl-N,N-bis(9,9-dimethylfluoren-1-yl)-8,14-diphenyl-6,8,14-triaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine?

11-tert-butyl-N,N-bis(9,9-dimethylfluoren-1-yl)-8,14-diphenyl-6,8,14-triaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine has a molecular weight of 876.96 g/mol, XLogP of 14.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-N,N-bis(9,9-dimethylfluoren-1-yl)-8,14-diphenyl-6,8,14-triaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine is sourced from PubChem (CID 160840931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).