18-methyl-8,14-bis(4-methylphenyl)-N-naphthalen-1-yl-N-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(20),16,18-nonaen-5-amine

C49H38BN3 — CID 140927414

About 18-methyl-8,14-bis(4-methylphenyl)-N-naphthalen-1-yl-N-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(20),16,18-nonaen-5-amine

18-methyl-8,14-bis(4-methylphenyl)-N-naphthalen-1-yl-N-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(20),16,18-nonaen-5-amine (PubChem CID 140927414) has the molecular formula C49H38BN3 and a molecular weight of 679.68 g/mol. Its IUPAC name is 18-methyl-8,14-bis(4-methylphenyl)-N-naphthalen-1-yl-N-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(20),16,18-nonaen-5-amine.

Molecular Properties

• Compound Name: 18-methyl-8,14-bis(4-methylphenyl)-N-naphthalen-1-yl-N-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(20),16,18-nonaen-5-amine
• PubChem CID: 140927414
• Molecular Formula: C49H38BN3
• Molecular Weight: 679.68 g/mol
• Exact Mass: 679.32
• IUPAC Name: 18-methyl-8,14-bis(4-methylphenyl)-N-naphthalen-1-yl-N-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(20),16,18-nonaen-5-amine
• SMILES: Cc1ccc(N2c3ccc(C)cc3B3c4ccc(N(c5ccccc5)c5cccc6ccccc56)cc4N(c4ccc(C)cc4)c4cccc2c43)cc1
• InChI: InChI=1S/C49H38BN3/c1-33-19-24-38(25-20-33)52-45-30-23-35(3)31-43(45)50-42-29-28-40(51(37-13-5-4-6-14-37)44-16-9-12-36-11-7-8-15-41(36)44)32-48(42)53(39-26-21-34(2)22-27-39)47-18-10-17-46(52)49(47)50/h4-32H,1-3H3
• InChIKey: ZYNBUGQXZPNBQA-UHFFFAOYSA-N
• XLogP: 11.32
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.68
LogP ≤ 5	11.32
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 18-methyl-8,14-bis(4-methylphenyl)-N-naphthalen-1-yl-N-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(20),16,18-nonaen-5-amine?

The IUPAC name of 18-methyl-8,14-bis(4-methylphenyl)-N-naphthalen-1-yl-N-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(20),16,18-nonaen-5-amine (CID 140927414) is 18-methyl-8,14-bis(4-methylphenyl)-N-naphthalen-1-yl-N-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(20),16,18-nonaen-5-amine.

What is the SMILES notation for 18-methyl-8,14-bis(4-methylphenyl)-N-naphthalen-1-yl-N-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(20),16,18-nonaen-5-amine?

The canonical SMILES for 18-methyl-8,14-bis(4-methylphenyl)-N-naphthalen-1-yl-N-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(20),16,18-nonaen-5-amine is Cc1ccc(N2c3ccc(C)cc3B3c4ccc(N(c5ccccc5)c5cccc6ccccc56)cc4N(c4ccc(C)cc4)c4cccc2c43)cc1.

What is the InChIKey of 18-methyl-8,14-bis(4-methylphenyl)-N-naphthalen-1-yl-N-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(20),16,18-nonaen-5-amine?

The InChIKey is ZYNBUGQXZPNBQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H38BN3/c1-33-19-24-38(25-20-33)52-45-30-23-35(3)31-43(45)50-42-29-28-40(51(37-13-5-4-6-14-37)44-16-9-12-36-11-7-8-15-41(36)44)32-48(42)53(39-26-21-34(2)22-27-39)47-18-10-17-46(52)49(47)50/h4-32H,1-3H3.

What are the key properties of 18-methyl-8,14-bis(4-methylphenyl)-N-naphthalen-1-yl-N-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(20),16,18-nonaen-5-amine?

18-methyl-8,14-bis(4-methylphenyl)-N-naphthalen-1-yl-N-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(20),16,18-nonaen-5-amine has a molecular weight of 679.68 g/mol, XLogP of 11.32, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 18-methyl-8,14-bis(4-methylphenyl)-N-naphthalen-1-yl-N-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(20),16,18-nonaen-5-amine is sourced from PubChem (CID 140927414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).