24-[4-[3-(3,5-diphenylphenyl)phenyl]benzo[h]quinazolin-2-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene

C58H35N3S — CID 166976197

About 24-[4-[3-(3,5-diphenylphenyl)phenyl]benzo[h]quinazolin-2-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene

24-[4-[3-(3,5-diphenylphenyl)phenyl]benzo[h]quinazolin-2-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene (PubChem CID 166976197) has the molecular formula C58H35N3S and a molecular weight of 806.01 g/mol. Its IUPAC name is 24-[4-[3-(3,5-diphenylphenyl)phenyl]benzo[h]quinazolin-2-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene.

Molecular Properties

• Compound Name: 24-[4-[3-(3,5-diphenylphenyl)phenyl]benzo[h]quinazolin-2-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
• PubChem CID: 166976197
• Molecular Formula: C58H35N3S
• Molecular Weight: 806.01 g/mol
• Exact Mass: 805.26
• IUPAC Name: 24-[4-[3-(3,5-diphenylphenyl)phenyl]benzo[h]quinazolin-2-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
• SMILES: c1ccc(-c2cc(-c3ccccc3)cc(-c3cccc(-c4nc(-n5c6ccccc6c6c7ccccc7c7c8ccccc8sc7c65)nc5c4ccc4ccccc45)c3)c2)cc1
• InChI: InChI=1S/C58H35N3S/c1-3-16-36(17-4-1)41-33-42(37-18-5-2-6-19-37)35-43(34-41)39-21-15-22-40(32-39)54-49-31-30-38-20-7-8-23-44(38)55(49)60-58(59-54)61-50-28-13-11-26-47(50)52-45-24-9-10-25-46(45)53-48-27-12-14-29-51(48)62-57(53)56(52)61/h1-35H
• InChIKey: VCKZREJEZFIYIP-UHFFFAOYSA-N
• XLogP: 16.07
• TPSA: 30.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.01
LogP ≤ 5	16.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 24-[4-[3-(3,5-diphenylphenyl)phenyl]benzo[h]quinazolin-2-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene?

The IUPAC name of 24-[4-[3-(3,5-diphenylphenyl)phenyl]benzo[h]quinazolin-2-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene (CID 166976197) is 24-[4-[3-(3,5-diphenylphenyl)phenyl]benzo[h]quinazolin-2-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene.

What is the SMILES notation for 24-[4-[3-(3,5-diphenylphenyl)phenyl]benzo[h]quinazolin-2-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene?

The canonical SMILES for 24-[4-[3-(3,5-diphenylphenyl)phenyl]benzo[h]quinazolin-2-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene is c1ccc(-c2cc(-c3ccccc3)cc(-c3cccc(-c4nc(-n5c6ccccc6c6c7ccccc7c7c8ccccc8sc7c65)nc5c4ccc4ccccc45)c3)c2)cc1.

What is the InChIKey of 24-[4-[3-(3,5-diphenylphenyl)phenyl]benzo[h]quinazolin-2-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene?

The InChIKey is VCKZREJEZFIYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H35N3S/c1-3-16-36(17-4-1)41-33-42(37-18-5-2-6-19-37)35-43(34-41)39-21-15-22-40(32-39)54-49-31-30-38-20-7-8-23-44(38)55(49)60-58(59-54)61-50-28-13-11-26-47(50)52-45-24-9-10-25-46(45)53-48-27-12-14-29-51(48)62-57(53)56(52)61/h1-35H.

What are the key properties of 24-[4-[3-(3,5-diphenylphenyl)phenyl]benzo[h]quinazolin-2-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene?

24-[4-[3-(3,5-diphenylphenyl)phenyl]benzo[h]quinazolin-2-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene has a molecular weight of 806.01 g/mol, XLogP of 16.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 24-[4-[3-(3,5-diphenylphenyl)phenyl]benzo[h]quinazolin-2-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene is sourced from PubChem (CID 166976197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).