8-(4-aminophenyl)-N,N,14-triphenyl-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

C42H31BN4 — CID 174027200

About 8-(4-aminophenyl)-N,N,14-triphenyl-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-aminophenyl)-N,N,14-triphenyl-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 174027200) has the molecular formula C42H31BN4 and a molecular weight of 602.55 g/mol. Its IUPAC name is 8-(4-aminophenyl)-N,N,14-triphenyl-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-aminophenyl)-N,N,14-triphenyl-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: 174027200
• Molecular Formula: C42H31BN4
• Molecular Weight: 602.55 g/mol
• Exact Mass: 602.26
• IUPAC Name: 8-(4-aminophenyl)-N,N,14-triphenyl-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: Nc1ccc(N2c3cc(N(c4ccccc4)c4ccccc4)ccc3B3c4ccccc4N(c4ccccc4)c4cccc2c43)cc1
• InChI: InChI=1S/C42H31BN4/c44-30-23-25-34(26-24-30)47-40-22-12-21-39-42(40)43(36-19-10-11-20-38(36)46(39)33-17-8-3-9-18-33)37-28-27-35(29-41(37)47)45(31-13-4-1-5-14-31)32-15-6-2-7-16-32/h1-29H,44H2
• InChIKey: HQFMSDCTSFHBIZ-UHFFFAOYSA-N
• XLogP: 8.82
• TPSA: 35.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.55
LogP ≤ 5	8.82
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 8-(4-aminophenyl)-N,N,14-triphenyl-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-aminophenyl)-N,N,14-triphenyl-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 174027200) is 8-(4-aminophenyl)-N,N,14-triphenyl-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-aminophenyl)-N,N,14-triphenyl-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-aminophenyl)-N,N,14-triphenyl-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 Nc1ccc(N2c3cc(N(c4ccccc4)c4ccccc4)ccc3B3c4ccccc4N(c4ccccc4)c4cccc2c43)cc1.

What is the InChIKey of 8-(4-aminophenyl)-N,N,14-triphenyl-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 HQFMSDCTSFHBIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H31BN4/c44-30-23-25-34(26-24-30)47-40-22-12-21-39-42(40)43(36-19-10-11-20-38(36)46(39)33-17-8-3-9-18-33)37-28-27-35(29-41(37)47)45(31-13-4-1-5-14-31)32-15-6-2-7-16-32/h1-29H,44H2.

What are the key properties of 8-(4-aminophenyl)-N,N,14-triphenyl-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-aminophenyl)-N,N,14-triphenyl-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 602.55 g/mol, XLogP of 8.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(4-aminophenyl)-N,N,14-triphenyl-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 174027200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).