8-(4-butyl-2-methylphenyl)-N-naphthalen-1-yl-N,14-diphenyl-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-nonaen-5-amine

C51H42BN3 — CID 163539556

About 8-(4-butyl-2-methylphenyl)-N-naphthalen-1-yl-N,14-diphenyl-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-nonaen-5-amine

8-(4-butyl-2-methylphenyl)-N-naphthalen-1-yl-N,14-diphenyl-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-nonaen-5-amine (PubChem CID 163539556) has the molecular formula C51H42BN3 and a molecular weight of 707.73 g/mol. Its IUPAC name is 8-(4-butyl-2-methylphenyl)-N-naphthalen-1-yl-N,14-diphenyl-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-nonaen-5-amine.

Molecular Properties

• Compound Name: 8-(4-butyl-2-methylphenyl)-N-naphthalen-1-yl-N,14-diphenyl-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-nonaen-5-amine
• PubChem CID: 163539556
• Molecular Formula: C51H42BN3
• Molecular Weight: 707.73 g/mol
• Exact Mass: 707.35
• IUPAC Name: 8-(4-butyl-2-methylphenyl)-N-naphthalen-1-yl-N,14-diphenyl-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-nonaen-5-amine
• SMILES: CCCCc1ccc(N2c3cc(N(c4ccccc4)c4cccc5ccccc45)ccc3B3c4ccccc4N(c4ccccc4)c4cccc2c43)c(C)c1
• InChI: InChI=1S/C51H42BN3/c1-3-4-17-37-30-33-45(36(2)34-37)55-49-29-16-28-48-51(49)52(43-25-13-14-26-47(43)54(48)40-22-9-6-10-23-40)44-32-31-41(35-50(44)55)53(39-20-7-5-8-21-39)46-27-15-19-38-18-11-12-24-42(38)46/h5-16,18-35H,3-4,17H2,1-2H3
• InChIKey: DZYHZZBOETUSIA-UHFFFAOYSA-N
• XLogP: 12.04
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.73
LogP ≤ 5	12.04
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 8-(4-butyl-2-methylphenyl)-N-naphthalen-1-yl-N,14-diphenyl-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-nonaen-5-amine?

The IUPAC name of 8-(4-butyl-2-methylphenyl)-N-naphthalen-1-yl-N,14-diphenyl-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-nonaen-5-amine (CID 163539556) is 8-(4-butyl-2-methylphenyl)-N-naphthalen-1-yl-N,14-diphenyl-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-nonaen-5-amine.

What is the SMILES notation for 8-(4-butyl-2-methylphenyl)-N-naphthalen-1-yl-N,14-diphenyl-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-nonaen-5-amine?

The canonical SMILES for 8-(4-butyl-2-methylphenyl)-N-naphthalen-1-yl-N,14-diphenyl-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-nonaen-5-amine is CCCCc1ccc(N2c3cc(N(c4ccccc4)c4cccc5ccccc45)ccc3B3c4ccccc4N(c4ccccc4)c4cccc2c43)c(C)c1.

What is the InChIKey of 8-(4-butyl-2-methylphenyl)-N-naphthalen-1-yl-N,14-diphenyl-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-nonaen-5-amine?

The InChIKey is DZYHZZBOETUSIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H42BN3/c1-3-4-17-37-30-33-45(36(2)34-37)55-49-29-16-28-48-51(49)52(43-25-13-14-26-47(43)54(48)40-22-9-6-10-23-40)44-32-31-41(35-50(44)55)53(39-20-7-5-8-21-39)46-27-15-19-38-18-11-12-24-42(38)46/h5-16,18-35H,3-4,17H2,1-2H3.

What are the key properties of 8-(4-butyl-2-methylphenyl)-N-naphthalen-1-yl-N,14-diphenyl-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-nonaen-5-amine?

8-(4-butyl-2-methylphenyl)-N-naphthalen-1-yl-N,14-diphenyl-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-nonaen-5-amine has a molecular weight of 707.73 g/mol, XLogP of 12.04, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(4-butyl-2-methylphenyl)-N-naphthalen-1-yl-N,14-diphenyl-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-nonaen-5-amine is sourced from PubChem (CID 163539556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).