3-(6-phenanthren-1-yl-8-phenylnaphthalen-2-yl)-15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene

C44H26S — CID 171057124

About 3-(6-phenanthren-1-yl-8-phenylnaphthalen-2-yl)-15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene

3-(6-phenanthren-1-yl-8-phenylnaphthalen-2-yl)-15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene (PubChem CID 171057124) has the molecular formula C44H26S and a molecular weight of 586.76 g/mol. Its IUPAC name is 3-(6-phenanthren-1-yl-8-phenylnaphthalen-2-yl)-15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene.

Molecular Properties

• Compound Name: 3-(6-phenanthren-1-yl-8-phenylnaphthalen-2-yl)-15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene
• PubChem CID: 171057124
• Molecular Formula: C44H26S
• Molecular Weight: 586.76 g/mol
• Exact Mass: 586.18
• IUPAC Name: 3-(6-phenanthren-1-yl-8-phenylnaphthalen-2-yl)-15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene
• SMILES: c1ccc(-c2cc(-c3cccc4c3ccc3ccccc34)cc3ccc(-c4cc5ccc6cccc7sc(c4)c5c67)cc23)cc1
• InChI: InChI=1S/C44H26S/c1-2-8-27(9-3-1)39-25-34(36-13-7-14-37-35-12-5-4-10-28(35)20-21-38(36)37)22-31-18-17-30(24-40(31)39)33-23-32-19-16-29-11-6-15-41-43(29)44(32)42(26-33)45-41/h1-26H
• InChIKey: SJHFVDVAYTUFBR-UHFFFAOYSA-N
• XLogP: 13.11
• TPSA: 0.00 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.76
LogP ≤ 5	13.11
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 3-(6-phenanthren-1-yl-8-phenylnaphthalen-2-yl)-15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene?

The IUPAC name of 3-(6-phenanthren-1-yl-8-phenylnaphthalen-2-yl)-15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene (CID 171057124) is 3-(6-phenanthren-1-yl-8-phenylnaphthalen-2-yl)-15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene.

What is the SMILES notation for 3-(6-phenanthren-1-yl-8-phenylnaphthalen-2-yl)-15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene?

The canonical SMILES for 3-(6-phenanthren-1-yl-8-phenylnaphthalen-2-yl)-15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene is c1ccc(-c2cc(-c3cccc4c3ccc3ccccc34)cc3ccc(-c4cc5ccc6cccc7sc(c4)c5c67)cc23)cc1.

What is the InChIKey of 3-(6-phenanthren-1-yl-8-phenylnaphthalen-2-yl)-15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene?

The InChIKey is SJHFVDVAYTUFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26S/c1-2-8-27(9-3-1)39-25-34(36-13-7-14-37-35-12-5-4-10-28(35)20-21-38(36)37)22-31-18-17-30(24-40(31)39)33-23-32-19-16-29-11-6-15-41-43(29)44(32)42(26-33)45-41/h1-26H.

What are the key properties of 3-(6-phenanthren-1-yl-8-phenylnaphthalen-2-yl)-15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene?

3-(6-phenanthren-1-yl-8-phenylnaphthalen-2-yl)-15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene has a molecular weight of 586.76 g/mol, XLogP of 13.11, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(6-phenanthren-1-yl-8-phenylnaphthalen-2-yl)-15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene is sourced from PubChem (CID 171057124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).