N-phenanthren-9-yl-N-phenylspiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-10'-amine

C47H29NS — CID 134551446

About N-phenanthren-9-yl-N-phenylspiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-10'-amine

N-phenanthren-9-yl-N-phenylspiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-10'-amine (PubChem CID 134551446) has the molecular formula C47H29NS and a molecular weight of 639.82 g/mol. Its IUPAC name is N-phenanthren-9-yl-N-phenylspiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-10'-amine.

Molecular Properties

• Compound Name: N-phenanthren-9-yl-N-phenylspiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-10'-amine
• PubChem CID: 134551446
• Molecular Formula: C47H29NS
• Molecular Weight: 639.82 g/mol
• Exact Mass: 639.20
• IUPAC Name: N-phenanthren-9-yl-N-phenylspiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-10'-amine
• SMILES: c1ccc(N(c2cccc3c2-c2c(sc4ccccc24)C32c3ccccc3-c3ccccc32)c2cc3ccccc3c3ccccc23)cc1
• InChI: InChI=1S/C47H29NS/c1-2-16-31(17-3-1)48(42-29-30-15-4-5-18-32(30)33-19-6-7-22-36(33)42)41-27-14-26-40-45(41)44-37-23-10-13-28-43(37)49-46(44)47(40)38-24-11-8-20-34(38)35-21-9-12-25-39(35)47/h1-29H
• InChIKey: CSFIVIZHYUQZGU-UHFFFAOYSA-N
• XLogP: 13.02
• TPSA: 3.24 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.82
LogP ≤ 5	13.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-phenanthren-9-yl-N-phenylspiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-10'-amine?

The IUPAC name of N-phenanthren-9-yl-N-phenylspiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-10'-amine (CID 134551446) is N-phenanthren-9-yl-N-phenylspiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-10'-amine.

What is the SMILES notation for N-phenanthren-9-yl-N-phenylspiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-10'-amine?

The canonical SMILES for N-phenanthren-9-yl-N-phenylspiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-10'-amine is c1ccc(N(c2cccc3c2-c2c(sc4ccccc24)C32c3ccccc3-c3ccccc32)c2cc3ccccc3c3ccccc23)cc1.

What is the InChIKey of N-phenanthren-9-yl-N-phenylspiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-10'-amine?

The InChIKey is CSFIVIZHYUQZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29NS/c1-2-16-31(17-3-1)48(42-29-30-15-4-5-18-32(30)33-19-6-7-22-36(33)42)41-27-14-26-40-45(41)44-37-23-10-13-28-43(37)49-46(44)47(40)38-24-11-8-20-34(38)35-21-9-12-25-39(35)47/h1-29H.

What are the key properties of N-phenanthren-9-yl-N-phenylspiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-10'-amine?

N-phenanthren-9-yl-N-phenylspiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-10'-amine has a molecular weight of 639.82 g/mol, XLogP of 13.02, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-phenanthren-9-yl-N-phenylspiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-10'-amine is sourced from PubChem (CID 134551446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).