2-(7-pyren-1-ylnaphthalen-2-yl)-15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene

C40H22S — CID 171057154

About 2-(7-pyren-1-ylnaphthalen-2-yl)-15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene

2-(7-pyren-1-ylnaphthalen-2-yl)-15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene (PubChem CID 171057154) has the molecular formula C40H22S and a molecular weight of 534.68 g/mol. Its IUPAC name is 2-(7-pyren-1-ylnaphthalen-2-yl)-15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene.

Molecular Properties

• Compound Name: 2-(7-pyren-1-ylnaphthalen-2-yl)-15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene
• PubChem CID: 171057154
• Molecular Formula: C40H22S
• Molecular Weight: 534.68 g/mol
• Exact Mass: 534.14
• IUPAC Name: 2-(7-pyren-1-ylnaphthalen-2-yl)-15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene
• SMILES: c1cc2ccc3ccc(-c4ccc5ccc(-c6ccc7ccc8cccc9sc6c7c89)cc5c4)c4ccc(c1)c2c34
• InChI: InChI=1S/C40H22S/c1-3-24-9-11-27-15-18-32(34-20-17-25(4-1)36(24)37(27)34)29-13-7-23-8-14-30(22-31(23)21-29)33-19-16-28-12-10-26-5-2-6-35-38(26)39(28)40(33)41-35/h1-22H
• InChIKey: NGBMJXCXIPKVRP-UHFFFAOYSA-N
• XLogP: 12.03
• TPSA: 0.00 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.68
LogP ≤ 5	12.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(7-pyren-1-ylnaphthalen-2-yl)-15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene?

The IUPAC name of 2-(7-pyren-1-ylnaphthalen-2-yl)-15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene (CID 171057154) is 2-(7-pyren-1-ylnaphthalen-2-yl)-15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene.

What is the SMILES notation for 2-(7-pyren-1-ylnaphthalen-2-yl)-15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene?

The canonical SMILES for 2-(7-pyren-1-ylnaphthalen-2-yl)-15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene is c1cc2ccc3ccc(-c4ccc5ccc(-c6ccc7ccc8cccc9sc6c7c89)cc5c4)c4ccc(c1)c2c34.

What is the InChIKey of 2-(7-pyren-1-ylnaphthalen-2-yl)-15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene?

The InChIKey is NGBMJXCXIPKVRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H22S/c1-3-24-9-11-27-15-18-32(34-20-17-25(4-1)36(24)37(27)34)29-13-7-23-8-14-30(22-31(23)21-29)33-19-16-28-12-10-26-5-2-6-35-38(26)39(28)40(33)41-35/h1-22H.

What are the key properties of 2-(7-pyren-1-ylnaphthalen-2-yl)-15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene?

2-(7-pyren-1-ylnaphthalen-2-yl)-15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene has a molecular weight of 534.68 g/mol, XLogP of 12.03, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(7-pyren-1-ylnaphthalen-2-yl)-15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene is sourced from PubChem (CID 171057154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).