24-[7-(4-phenylbenzo[h]quinazolin-2-yl)dibenzothiophen-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

C52H29N3S2 — CID 130452700

About 24-[7-(4-phenylbenzo[h]quinazolin-2-yl)dibenzothiophen-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-[7-(4-phenylbenzo[h]quinazolin-2-yl)dibenzothiophen-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 130452700) has the molecular formula C52H29N3S2 and a molecular weight of 759.96 g/mol. Its IUPAC name is 24-[7-(4-phenylbenzo[h]quinazolin-2-yl)dibenzothiophen-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-[7-(4-phenylbenzo[h]quinazolin-2-yl)dibenzothiophen-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: 130452700
• Molecular Formula: C52H29N3S2
• Molecular Weight: 759.96 g/mol
• Exact Mass: 759.18
• IUPAC Name: 24-[7-(4-phenylbenzo[h]quinazolin-2-yl)dibenzothiophen-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(-c2nc(-c3ccc4c(c3)sc3ccc(-n5c6ccccc6c6c7ccccc7c7c8ccccc8sc7c65)cc34)nc3c2ccc2ccccc23)cc1
• InChI: InChI=1S/C52H29N3S2/c1-2-13-31(14-3-1)48-40-26-22-30-12-4-5-15-34(30)49(40)54-52(53-48)32-23-25-35-41-29-33(24-27-44(41)56-45(35)28-32)55-42-20-10-8-18-38(42)46-36-16-6-7-17-37(36)47-39-19-9-11-21-43(39)57-51(47)50(46)55/h1-29H
• InChIKey: DLBGXFWTPMSLJW-UHFFFAOYSA-N
• XLogP: 15.10
• TPSA: 30.71 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.96
LogP ≤ 5	15.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 24-[7-(4-phenylbenzo[h]quinazolin-2-yl)dibenzothiophen-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-[7-(4-phenylbenzo[h]quinazolin-2-yl)dibenzothiophen-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 130452700) is 24-[7-(4-phenylbenzo[h]quinazolin-2-yl)dibenzothiophen-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-[7-(4-phenylbenzo[h]quinazolin-2-yl)dibenzothiophen-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-[7-(4-phenylbenzo[h]quinazolin-2-yl)dibenzothiophen-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(-c2nc(-c3ccc4c(c3)sc3ccc(-n5c6ccccc6c6c7ccccc7c7c8ccccc8sc7c65)cc34)nc3c2ccc2ccccc23)cc1.

What is the InChIKey of 24-[7-(4-phenylbenzo[h]quinazolin-2-yl)dibenzothiophen-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 DLBGXFWTPMSLJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H29N3S2/c1-2-13-31(14-3-1)48-40-26-22-30-12-4-5-15-34(30)49(40)54-52(53-48)32-23-25-35-41-29-33(24-27-44(41)56-45(35)28-32)55-42-20-10-8-18-38(42)46-36-16-6-7-17-37(36)47-39-19-9-11-21-43(39)57-51(47)50(46)55/h1-29H.

What are the key properties of 24-[7-(4-phenylbenzo[h]quinazolin-2-yl)dibenzothiophen-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-[7-(4-phenylbenzo[h]quinazolin-2-yl)dibenzothiophen-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 759.96 g/mol, XLogP of 15.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 24-[7-(4-phenylbenzo[h]quinazolin-2-yl)dibenzothiophen-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 130452700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).