N,N,8-triphenyl-5,20-di(propan-2-yl)-8,14-diaza-1-borahexacyclo[11.10.1.114,19.02,7.09,24.023,25]pentacosa-2(7),3,5,9,11,13(24),19,21,23(25)-nonaen-11-amine

C46H44BN3 — CID 163572682

About N,N,8-triphenyl-5,20-di(propan-2-yl)-8,14-diaza-1-borahexacyclo[11.10.1.114,19.02,7.09,24.023,25]pentacosa-2(7),3,5,9,11,13(24),19,21,23(25)-nonaen-11-amine

N,N,8-triphenyl-5,20-di(propan-2-yl)-8,14-diaza-1-borahexacyclo[11.10.1.114,19.02,7.09,24.023,25]pentacosa-2(7),3,5,9,11,13(24),19,21,23(25)-nonaen-11-amine (PubChem CID 163572682) has the molecular formula C46H44BN3 and a molecular weight of 649.69 g/mol. Its IUPAC name is N,N,8-triphenyl-5,20-di(propan-2-yl)-8,14-diaza-1-borahexacyclo[11.10.1.114,19.02,7.09,24.023,25]pentacosa-2(7),3,5,9,11,13(24),19,21,23(25)-nonaen-11-amine.

Molecular Properties

• Compound Name: N,N,8-triphenyl-5,20-di(propan-2-yl)-8,14-diaza-1-borahexacyclo[11.10.1.114,19.02,7.09,24.023,25]pentacosa-2(7),3,5,9,11,13(24),19,21,23(25)-nonaen-11-amine
• PubChem CID: 163572682
• Molecular Formula: C46H44BN3
• Molecular Weight: 649.69 g/mol
• Exact Mass: 649.36
• IUPAC Name: N,N,8-triphenyl-5,20-di(propan-2-yl)-8,14-diaza-1-borahexacyclo[11.10.1.114,19.02,7.09,24.023,25]pentacosa-2(7),3,5,9,11,13(24),19,21,23(25)-nonaen-11-amine
• SMILES: CC(C)c1ccc2c(c1)N(c1ccccc1)c1cc(N(c3ccccc3)c3ccccc3)cc3c1B2c1ccc(C(C)C)c2c1N3CCCC2
• InChI: InChI=1S/C46H44BN3/c1-31(2)33-23-25-40-42(28-33)50(36-20-12-7-13-21-36)44-30-37(49(34-16-8-5-9-17-34)35-18-10-6-11-19-35)29-43-45(44)47(40)41-26-24-38(32(3)4)39-22-14-15-27-48(43)46(39)41/h5-13,16-21,23-26,28-32H,14-15,22,27H2,1-4H3
• InChIKey: JBGLPBZLZPAKOX-UHFFFAOYSA-N
• XLogP: 10.49
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.69
LogP ≤ 5	10.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N,8-triphenyl-5,20-di(propan-2-yl)-8,14-diaza-1-borahexacyclo[11.10.1.114,19.02,7.09,24.023,25]pentacosa-2(7),3,5,9,11,13(24),19,21,23(25)-nonaen-11-amine?

The IUPAC name of N,N,8-triphenyl-5,20-di(propan-2-yl)-8,14-diaza-1-borahexacyclo[11.10.1.114,19.02,7.09,24.023,25]pentacosa-2(7),3,5,9,11,13(24),19,21,23(25)-nonaen-11-amine (CID 163572682) is N,N,8-triphenyl-5,20-di(propan-2-yl)-8,14-diaza-1-borahexacyclo[11.10.1.114,19.02,7.09,24.023,25]pentacosa-2(7),3,5,9,11,13(24),19,21,23(25)-nonaen-11-amine.

What is the SMILES notation for N,N,8-triphenyl-5,20-di(propan-2-yl)-8,14-diaza-1-borahexacyclo[11.10.1.114,19.02,7.09,24.023,25]pentacosa-2(7),3,5,9,11,13(24),19,21,23(25)-nonaen-11-amine?

The canonical SMILES for N,N,8-triphenyl-5,20-di(propan-2-yl)-8,14-diaza-1-borahexacyclo[11.10.1.114,19.02,7.09,24.023,25]pentacosa-2(7),3,5,9,11,13(24),19,21,23(25)-nonaen-11-amine is CC(C)c1ccc2c(c1)N(c1ccccc1)c1cc(N(c3ccccc3)c3ccccc3)cc3c1B2c1ccc(C(C)C)c2c1N3CCCC2.

What is the InChIKey of N,N,8-triphenyl-5,20-di(propan-2-yl)-8,14-diaza-1-borahexacyclo[11.10.1.114,19.02,7.09,24.023,25]pentacosa-2(7),3,5,9,11,13(24),19,21,23(25)-nonaen-11-amine?

The InChIKey is JBGLPBZLZPAKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H44BN3/c1-31(2)33-23-25-40-42(28-33)50(36-20-12-7-13-21-36)44-30-37(49(34-16-8-5-9-17-34)35-18-10-6-11-19-35)29-43-45(44)47(40)41-26-24-38(32(3)4)39-22-14-15-27-48(43)46(39)41/h5-13,16-21,23-26,28-32H,14-15,22,27H2,1-4H3.

What are the key properties of N,N,8-triphenyl-5,20-di(propan-2-yl)-8,14-diaza-1-borahexacyclo[11.10.1.114,19.02,7.09,24.023,25]pentacosa-2(7),3,5,9,11,13(24),19,21,23(25)-nonaen-11-amine?

N,N,8-triphenyl-5,20-di(propan-2-yl)-8,14-diaza-1-borahexacyclo[11.10.1.114,19.02,7.09,24.023,25]pentacosa-2(7),3,5,9,11,13(24),19,21,23(25)-nonaen-11-amine has a molecular weight of 649.69 g/mol, XLogP of 10.49, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N,N,8-triphenyl-5,20-di(propan-2-yl)-8,14-diaza-1-borahexacyclo[11.10.1.114,19.02,7.09,24.023,25]pentacosa-2(7),3,5,9,11,13(24),19,21,23(25)-nonaen-11-amine is sourced from PubChem (CID 163572682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).