10-[7-(15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-yl)naphthalen-2-yl]phenanthro[9,10-b]pyrazine

C40H22N2S — CID 171057143

About 10-[7-(15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-yl)naphthalen-2-yl]phenanthro[9,10-b]pyrazine

10-[7-(15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-yl)naphthalen-2-yl]phenanthro[9,10-b]pyrazine (PubChem CID 171057143) has the molecular formula C40H22N2S and a molecular weight of 562.70 g/mol. Its IUPAC name is 10-[7-(15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-yl)naphthalen-2-yl]phenanthro[9,10-b]pyrazine.

Molecular Properties

• Compound Name: 10-[7-(15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-yl)naphthalen-2-yl]phenanthro[9,10-b]pyrazine
• PubChem CID: 171057143
• Molecular Formula: C40H22N2S
• Molecular Weight: 562.70 g/mol
• Exact Mass: 562.15
• IUPAC Name: 10-[7-(15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-yl)naphthalen-2-yl]phenanthro[9,10-b]pyrazine
• SMILES: c1cc2ccc3ccc(-c4ccc5ccc(-c6ccc7c(c6)c6ccccc6c6nccnc76)cc5c4)c4sc(c1)c2c34
• InChI: InChI=1S/C40H22N2S/c1-2-6-32-31(5-1)34-22-27(15-17-33(34)39-38(32)41-18-19-42-39)26-12-8-23-9-13-28(21-29(23)20-26)30-16-14-25-11-10-24-4-3-7-35-36(24)37(25)40(30)43-35/h1-22H
• InChIKey: URCOBVWTQPXEQW-UHFFFAOYSA-N
• XLogP: 11.38
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.70
LogP ≤ 5	11.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-[7-(15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-yl)naphthalen-2-yl]phenanthro[9,10-b]pyrazine?

The IUPAC name of 10-[7-(15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-yl)naphthalen-2-yl]phenanthro[9,10-b]pyrazine (CID 171057143) is 10-[7-(15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-yl)naphthalen-2-yl]phenanthro[9,10-b]pyrazine.

What is the SMILES notation for 10-[7-(15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-yl)naphthalen-2-yl]phenanthro[9,10-b]pyrazine?

The canonical SMILES for 10-[7-(15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-yl)naphthalen-2-yl]phenanthro[9,10-b]pyrazine is c1cc2ccc3ccc(-c4ccc5ccc(-c6ccc7c(c6)c6ccccc6c6nccnc76)cc5c4)c4sc(c1)c2c34.

What is the InChIKey of 10-[7-(15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-yl)naphthalen-2-yl]phenanthro[9,10-b]pyrazine?

The InChIKey is URCOBVWTQPXEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H22N2S/c1-2-6-32-31(5-1)34-22-27(15-17-33(34)39-38(32)41-18-19-42-39)26-12-8-23-9-13-28(21-29(23)20-26)30-16-14-25-11-10-24-4-3-7-35-36(24)37(25)40(30)43-35/h1-22H.

What are the key properties of 10-[7-(15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-yl)naphthalen-2-yl]phenanthro[9,10-b]pyrazine?

10-[7-(15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-yl)naphthalen-2-yl]phenanthro[9,10-b]pyrazine has a molecular weight of 562.70 g/mol, XLogP of 11.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[7-(15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-yl)naphthalen-2-yl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 171057143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).