5,10-diphenyl-13-(5-phenylindolo[3,2-c]carbazol-12-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene

C54H34BN3 — CID 168759713

About 5,10-diphenyl-13-(5-phenylindolo[3,2-c]carbazol-12-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene

5,10-diphenyl-13-(5-phenylindolo[3,2-c]carbazol-12-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene (PubChem CID 168759713) has the molecular formula C54H34BN3 and a molecular weight of 735.70 g/mol. Its IUPAC name is 5,10-diphenyl-13-(5-phenylindolo[3,2-c]carbazol-12-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene.

Molecular Properties

• Compound Name: 5,10-diphenyl-13-(5-phenylindolo[3,2-c]carbazol-12-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
• PubChem CID: 168759713
• Molecular Formula: C54H34BN3
• Molecular Weight: 735.70 g/mol
• Exact Mass: 735.28
• IUPAC Name: 5,10-diphenyl-13-(5-phenylindolo[3,2-c]carbazol-12-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
• SMILES: c1ccc(-c2ccc3c(c2)c2cc(-c4ccccc4)cc4c2n3-c2ccccc2B4n2c3ccccc3c3ccc4c(c5ccccc5n4-c4ccccc4)c32)cc1
• InChI: InChI=1S/C54H34BN3/c1-4-16-35(17-5-1)37-28-30-48-43(32-37)44-33-38(36-18-6-2-7-19-36)34-46-53(44)57(48)50-27-15-12-24-45(50)55(46)58-49-26-14-10-22-40(49)41-29-31-51-52(54(41)58)42-23-11-13-25-47(42)56(51)39-20-8-3-9-21-39/h1-34H
• InChIKey: DZOZHYBCMQXHBF-UHFFFAOYSA-N
• XLogP: 12.29
• TPSA: 14.79 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.70
LogP ≤ 5	12.29
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 5,10-diphenyl-13-(5-phenylindolo[3,2-c]carbazol-12-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?

The IUPAC name of 5,10-diphenyl-13-(5-phenylindolo[3,2-c]carbazol-12-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene (CID 168759713) is 5,10-diphenyl-13-(5-phenylindolo[3,2-c]carbazol-12-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene.

What is the SMILES notation for 5,10-diphenyl-13-(5-phenylindolo[3,2-c]carbazol-12-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?

The canonical SMILES for 5,10-diphenyl-13-(5-phenylindolo[3,2-c]carbazol-12-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene is c1ccc(-c2ccc3c(c2)c2cc(-c4ccccc4)cc4c2n3-c2ccccc2B4n2c3ccccc3c3ccc4c(c5ccccc5n4-c4ccccc4)c32)cc1.

What is the InChIKey of 5,10-diphenyl-13-(5-phenylindolo[3,2-c]carbazol-12-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?

The InChIKey is DZOZHYBCMQXHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H34BN3/c1-4-16-35(17-5-1)37-28-30-48-43(32-37)44-33-38(36-18-6-2-7-19-36)34-46-53(44)57(48)50-27-15-12-24-45(50)55(46)58-49-26-14-10-22-40(49)41-29-31-51-52(54(41)58)42-23-11-13-25-47(42)56(51)39-20-8-3-9-21-39/h1-34H.

What are the key properties of 5,10-diphenyl-13-(5-phenylindolo[3,2-c]carbazol-12-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?

5,10-diphenyl-13-(5-phenylindolo[3,2-c]carbazol-12-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene has a molecular weight of 735.70 g/mol, XLogP of 12.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5,10-diphenyl-13-(5-phenylindolo[3,2-c]carbazol-12-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene is sourced from PubChem (CID 168759713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).