14-phenyl-10'-(8-phenyl-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-6-yl)spiro[8λ4-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-8,5'-benzo[b][1,4]benzothiaborinine]

C52H34B2N4S — CID 174006401

About 14-phenyl-10'-(8-phenyl-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-6-yl)spiro[8λ4-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-8,5'-benzo[b][1,4]benzothiaborinine]

14-phenyl-10'-(8-phenyl-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-6-yl)spiro[8λ4-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-8,5'-benzo[b][1,4]benzothiaborinine] (PubChem CID 174006401) has the molecular formula C52H34B2N4S and a molecular weight of 768.56 g/mol. Its IUPAC name is 14-phenyl-10'-(8-phenyl-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-6-yl)spiro[8λ4-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-8,5'-benzo[b][1,4]benzothiaborinine].

Molecular Properties

• Compound Name: 14-phenyl-10'-(8-phenyl-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-6-yl)spiro[8λ4-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-8,5'-benzo[b][1,4]benzothiaborinine]
• PubChem CID: 174006401
• Molecular Formula: C52H34B2N4S
• Molecular Weight: 768.56 g/mol
• Exact Mass: 768.27
• IUPAC Name: 14-phenyl-10'-(8-phenyl-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-6-yl)spiro[8λ4-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-8,5'-benzo[b][1,4]benzothiaborinine]
• SMILES: c1ccc(N2c3ccccc3B3c4ccccc4S4(c5ccccc5B(c5ccnc6c7ncccc7n(-c7ccccc7)c56)c5ccccc54)c4cccc2c43)cc1
• InChI: InChI=1S/C52H34B2N4S/c1-3-17-35(18-4-1)57-42-25-11-7-21-37(42)54-40-24-10-14-30-47(40)59(48-31-15-26-43(57)49(48)54)45-28-12-8-22-38(45)53(39-23-9-13-29-46(39)59)41-32-34-56-51-50-44(27-16-33-55-50)58(52(41)51)36-19-5-2-6-20-36/h1-34H
• InChIKey: ASBFICYJXIKRMM-UHFFFAOYSA-N
• XLogP: 8.36
• TPSA: 33.95 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.56
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-phenyl-10'-(8-phenyl-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-6-yl)spiro[8λ4-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-8,5'-benzo[b][1,4]benzothiaborinine]?

The IUPAC name of 14-phenyl-10'-(8-phenyl-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-6-yl)spiro[8λ4-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-8,5'-benzo[b][1,4]benzothiaborinine] (CID 174006401) is 14-phenyl-10'-(8-phenyl-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-6-yl)spiro[8λ4-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-8,5'-benzo[b][1,4]benzothiaborinine].

What is the SMILES notation for 14-phenyl-10'-(8-phenyl-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-6-yl)spiro[8λ4-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-8,5'-benzo[b][1,4]benzothiaborinine]?

The canonical SMILES for 14-phenyl-10'-(8-phenyl-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-6-yl)spiro[8λ4-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-8,5'-benzo[b][1,4]benzothiaborinine] is c1ccc(N2c3ccccc3B3c4ccccc4S4(c5ccccc5B(c5ccnc6c7ncccc7n(-c7ccccc7)c56)c5ccccc54)c4cccc2c43)cc1.

What is the InChIKey of 14-phenyl-10'-(8-phenyl-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-6-yl)spiro[8λ4-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-8,5'-benzo[b][1,4]benzothiaborinine]?

The InChIKey is ASBFICYJXIKRMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H34B2N4S/c1-3-17-35(18-4-1)57-42-25-11-7-21-37(42)54-40-24-10-14-30-47(40)59(48-31-15-26-43(57)49(48)54)45-28-12-8-22-38(45)53(39-23-9-13-29-46(39)59)41-32-34-56-51-50-44(27-16-33-55-50)58(52(41)51)36-19-5-2-6-20-36/h1-34H.

What are the key properties of 14-phenyl-10'-(8-phenyl-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-6-yl)spiro[8λ4-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-8,5'-benzo[b][1,4]benzothiaborinine]?

14-phenyl-10'-(8-phenyl-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-6-yl)spiro[8λ4-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-8,5'-benzo[b][1,4]benzothiaborinine] has a molecular weight of 768.56 g/mol, XLogP of 8.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 14-phenyl-10'-(8-phenyl-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-6-yl)spiro[8λ4-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-8,5'-benzo[b][1,4]benzothiaborinine] is sourced from PubChem (CID 174006401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).