3-[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 171057219

About 3-[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

3-[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 171057219) has the molecular formula C40H22N2S and a molecular weight of 562.70 g/mol. Its IUPAC name is 3-[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: 3-[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: 171057219
• Molecular Formula: C40H22N2S
• Molecular Weight: 562.70 g/mol
• Exact Mass: 562.15
• IUPAC Name: 3-[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(-c6cnc7c8ccccc8c8ccccc8c7n6)cc5c4)c4sc(c1)c2c34
• InChI: InChI=1S/C40H22N2S/c1-3-9-32-30(7-1)31-8-2-4-10-33(31)39-38(32)41-22-34(42-39)27-17-13-23-12-16-26(20-28(23)21-27)29-19-18-25-15-14-24-6-5-11-35-36(24)37(25)40(29)43-35/h1-22H
• InChIKey: JJBMRSNCLLWQOE-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 3-[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 3-[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 171057219) is 3-[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 3-[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 3-[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(-c6cnc7c8ccccc8c8ccccc8c7n6)cc5c4)c4sc(c1)c2c34.

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

What are the key properties of 3-[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?

3-[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 3-[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 171057219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).