14-(4-aminophenyl)-18-methyl-8-(4-methylphenyl)-N,N-bis(4-phenylphenyl)-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

C56H43BN4 — CID 174098415

About 14-(4-aminophenyl)-18-methyl-8-(4-methylphenyl)-N,N-bis(4-phenylphenyl)-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

14-(4-aminophenyl)-18-methyl-8-(4-methylphenyl)-N,N-bis(4-phenylphenyl)-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 174098415) has the molecular formula C56H43BN4 and a molecular weight of 782.80 g/mol. Its IUPAC name is 14-(4-aminophenyl)-18-methyl-8-(4-methylphenyl)-N,N-bis(4-phenylphenyl)-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: 14-(4-aminophenyl)-18-methyl-8-(4-methylphenyl)-N,N-bis(4-phenylphenyl)-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: 174098415
• Molecular Formula: C56H43BN4
• Molecular Weight: 782.80 g/mol
• Exact Mass: 782.36
• IUPAC Name: 14-(4-aminophenyl)-18-methyl-8-(4-methylphenyl)-N,N-bis(4-phenylphenyl)-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(N2c3cc(N(c4ccc(-c5ccccc5)cc4)c4ccc(-c5ccccc5)cc4)ccc3B3c4cc(C)ccc4N(c4ccc(N)cc4)c4cccc2c43)cc1
• InChI: InChI=1S/C56H43BN4/c1-38-16-25-47(26-17-38)61-54-15-9-14-53-56(54)57(51-36-39(2)18-35-52(51)60(53)48-31-23-44(58)24-32-48)50-34-33-49(37-55(50)61)59(45-27-19-42(20-28-45)40-10-5-3-6-11-40)46-29-21-43(22-30-46)41-12-7-4-8-13-41/h3-37H,58H2,1-2H3
• InChIKey: PQYZSDYUPLZUKQ-UHFFFAOYSA-N
• XLogP: 12.77
• TPSA: 35.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.80
LogP ≤ 5	12.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_K(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 14-(4-aminophenyl)-18-methyl-8-(4-methylphenyl)-N,N-bis(4-phenylphenyl)-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 14-(4-aminophenyl)-18-methyl-8-(4-methylphenyl)-N,N-bis(4-phenylphenyl)-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 174098415) is 14-(4-aminophenyl)-18-methyl-8-(4-methylphenyl)-N,N-bis(4-phenylphenyl)-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 14-(4-aminophenyl)-18-methyl-8-(4-methylphenyl)-N,N-bis(4-phenylphenyl)-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 14-(4-aminophenyl)-18-methyl-8-(4-methylphenyl)-N,N-bis(4-phenylphenyl)-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(N2c3cc(N(c4ccc(-c5ccccc5)cc4)c4ccc(-c5ccccc5)cc4)ccc3B3c4cc(C)ccc4N(c4ccc(N)cc4)c4cccc2c43)cc1.

What is the InChIKey of 14-(4-aminophenyl)-18-methyl-8-(4-methylphenyl)-N,N-bis(4-phenylphenyl)-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 PQYZSDYUPLZUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H43BN4/c1-38-16-25-47(26-17-38)61-54-15-9-14-53-56(54)57(51-36-39(2)18-35-52(51)60(53)48-31-23-44(58)24-32-48)50-34-33-49(37-55(50)61)59(45-27-19-42(20-28-45)40-10-5-3-6-11-40)46-29-21-43(22-30-46)41-12-7-4-8-13-41/h3-37H,58H2,1-2H3.

What are the key properties of 14-(4-aminophenyl)-18-methyl-8-(4-methylphenyl)-N,N-bis(4-phenylphenyl)-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?

14-(4-aminophenyl)-18-methyl-8-(4-methylphenyl)-N,N-bis(4-phenylphenyl)-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 782.80 g/mol, XLogP of 12.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(4-aminophenyl)-18-methyl-8-(4-methylphenyl)-N,N-bis(4-phenylphenyl)-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 174098415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).