N-(8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-N-phenyl-[1]benzothiolo[2,3-b]pyrazin-6-amine

C46H30BN5S — CID 176651615

About N-(8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-N-phenyl-[1]benzothiolo[2,3-b]pyrazin-6-amine

N-(8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-N-phenyl-[1]benzothiolo[2,3-b]pyrazin-6-amine (PubChem CID 176651615) has the molecular formula C46H30BN5S and a molecular weight of 695.66 g/mol. Its IUPAC name is N-(8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-N-phenyl-[1]benzothiolo[2,3-b]pyrazin-6-amine.

Molecular Properties

• Compound Name: N-(8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-N-phenyl-[1]benzothiolo[2,3-b]pyrazin-6-amine
• PubChem CID: 176651615
• Molecular Formula: C46H30BN5S
• Molecular Weight: 695.66 g/mol
• Exact Mass: 695.23
• IUPAC Name: N-(8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-N-phenyl-[1]benzothiolo[2,3-b]pyrazin-6-amine
• SMILES: c1ccc(N2c3ccccc3B3c4ccccc4N(c4ccccc4)c4cc(N(c5ccccc5)c5cccc6c5sc5nccnc56)cc2c43)cc1
• InChI: InChI=1S/C46H30BN5S/c1-4-15-31(16-5-1)50(40-26-14-21-35-44-46(53-45(35)40)49-28-27-48-44)34-29-41-43-42(30-34)52(33-19-8-3-9-20-33)39-25-13-11-23-37(39)47(43)36-22-10-12-24-38(36)51(41)32-17-6-2-7-18-32/h1-30H
• InChIKey: NEFOLHWVXVHMEU-UHFFFAOYSA-N
• XLogP: 10.40
• TPSA: 35.50 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.66
LogP ≤ 5	10.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-N-phenyl-[1]benzothiolo[2,3-b]pyrazin-6-amine?

The IUPAC name of N-(8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-N-phenyl-[1]benzothiolo[2,3-b]pyrazin-6-amine (CID 176651615) is N-(8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-N-phenyl-[1]benzothiolo[2,3-b]pyrazin-6-amine.

What is the SMILES notation for N-(8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-N-phenyl-[1]benzothiolo[2,3-b]pyrazin-6-amine?

The canonical SMILES for N-(8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-N-phenyl-[1]benzothiolo[2,3-b]pyrazin-6-amine is c1ccc(N2c3ccccc3B3c4ccccc4N(c4ccccc4)c4cc(N(c5ccccc5)c5cccc6c5sc5nccnc56)cc2c43)cc1.

What is the InChIKey of N-(8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-N-phenyl-[1]benzothiolo[2,3-b]pyrazin-6-amine?

The InChIKey is NEFOLHWVXVHMEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30BN5S/c1-4-15-31(16-5-1)50(40-26-14-21-35-44-46(53-45(35)40)49-28-27-48-44)34-29-41-43-42(30-34)52(33-19-8-3-9-20-33)39-25-13-11-23-37(39)47(43)36-22-10-12-24-38(36)51(41)32-17-6-2-7-18-32/h1-30H.

What are the key properties of N-(8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-N-phenyl-[1]benzothiolo[2,3-b]pyrazin-6-amine?

N-(8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-N-phenyl-[1]benzothiolo[2,3-b]pyrazin-6-amine has a molecular weight of 695.66 g/mol, XLogP of 10.40, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-N-phenyl-[1]benzothiolo[2,3-b]pyrazin-6-amine is sourced from PubChem (CID 176651615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).