13-(1-dibenzothiophen-4-ylbenzo[f]quinazolin-3-yl)-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaene

C52H29N3S — CID 162473042

About 13-(1-dibenzothiophen-4-ylbenzo[f]quinazolin-3-yl)-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaene

13-(1-dibenzothiophen-4-ylbenzo[f]quinazolin-3-yl)-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaene (PubChem CID 162473042) has the molecular formula C52H29N3S and a molecular weight of 727.89 g/mol. Its IUPAC name is 13-(1-dibenzothiophen-4-ylbenzo[f]quinazolin-3-yl)-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaene.

Molecular Properties

• Compound Name: 13-(1-dibenzothiophen-4-ylbenzo[f]quinazolin-3-yl)-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaene
• PubChem CID: 162473042
• Molecular Formula: C52H29N3S
• Molecular Weight: 727.89 g/mol
• Exact Mass: 727.21
• IUPAC Name: 13-(1-dibenzothiophen-4-ylbenzo[f]quinazolin-3-yl)-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaene
• SMILES: c1ccc2cc3c(cc2c1)c1c2c4ccccc4c4ccccc4c2ccc1n3-c1nc(-c2cccc3c2sc2ccccc23)c2c(ccc3ccccc32)n1
• InChI: InChI=1S/C52H29N3S/c1-2-14-32-29-45-42(28-31(32)13-1)49-44(27-25-39-36-18-6-5-16-34(36)35-17-7-8-20-38(35)47(39)49)55(45)52-53-43-26-24-30-12-3-4-15-33(30)48(43)50(54-52)41-22-11-21-40-37-19-9-10-23-46(37)56-51(40)41/h1-29H
• InChIKey: HNRBZIPIZRPFPJ-UHFFFAOYSA-N
• XLogP: 14.53
• TPSA: 30.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.89
LogP ≤ 5	14.53
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 13-(1-dibenzothiophen-4-ylbenzo[f]quinazolin-3-yl)-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaene?

The IUPAC name of 13-(1-dibenzothiophen-4-ylbenzo[f]quinazolin-3-yl)-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaene (CID 162473042) is 13-(1-dibenzothiophen-4-ylbenzo[f]quinazolin-3-yl)-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaene.

What is the SMILES notation for 13-(1-dibenzothiophen-4-ylbenzo[f]quinazolin-3-yl)-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaene?

The canonical SMILES for 13-(1-dibenzothiophen-4-ylbenzo[f]quinazolin-3-yl)-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaene is c1ccc2cc3c(cc2c1)c1c2c4ccccc4c4ccccc4c2ccc1n3-c1nc(-c2cccc3c2sc2ccccc23)c2c(ccc3ccccc32)n1.

What is the InChIKey of 13-(1-dibenzothiophen-4-ylbenzo[f]quinazolin-3-yl)-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaene?

The InChIKey is HNRBZIPIZRPFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H29N3S/c1-2-14-32-29-45-42(28-31(32)13-1)49-44(27-25-39-36-18-6-5-16-34(36)35-17-7-8-20-38(35)47(39)49)55(45)52-53-43-26-24-30-12-3-4-15-33(30)48(43)50(54-52)41-22-11-21-40-37-19-9-10-23-46(37)56-51(40)41/h1-29H.

What are the key properties of 13-(1-dibenzothiophen-4-ylbenzo[f]quinazolin-3-yl)-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaene?

13-(1-dibenzothiophen-4-ylbenzo[f]quinazolin-3-yl)-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaene has a molecular weight of 727.89 g/mol, XLogP of 14.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 13-(1-dibenzothiophen-4-ylbenzo[f]quinazolin-3-yl)-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaene is sourced from PubChem (CID 162473042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).