N-[9-ethenyl-10-[(Z)-prop-1-enyl]phenanthren-3-yl]-7,7-dimethyl-N-naphthalen-1-ylfluoreno[4,3-b][1]benzothiol-10-amine

C50H37NS — CID 144660694

About N-[9-ethenyl-10-[(Z)-prop-1-enyl]phenanthren-3-yl]-7,7-dimethyl-N-naphthalen-1-ylfluoreno[4,3-b][1]benzothiol-10-amine

N-[9-ethenyl-10-[(Z)-prop-1-enyl]phenanthren-3-yl]-7,7-dimethyl-N-naphthalen-1-ylfluoreno[4,3-b][1]benzothiol-10-amine (PubChem CID 144660694) has the molecular formula C50H37NS and a molecular weight of 683.92 g/mol. Its IUPAC name is N-[9-ethenyl-10-[(Z)-prop-1-enyl]phenanthren-3-yl]-7,7-dimethyl-N-naphthalen-1-ylfluoreno[4,3-b][1]benzothiol-10-amine.

Molecular Properties

• Compound Name: N-[9-ethenyl-10-[(Z)-prop-1-enyl]phenanthren-3-yl]-7,7-dimethyl-N-naphthalen-1-ylfluoreno[4,3-b][1]benzothiol-10-amine
• PubChem CID: 144660694
• Molecular Formula: C50H37NS
• Molecular Weight: 683.92 g/mol
• Exact Mass: 683.26
• IUPAC Name: N-[9-ethenyl-10-[(Z)-prop-1-enyl]phenanthren-3-yl]-7,7-dimethyl-N-naphthalen-1-ylfluoreno[4,3-b][1]benzothiol-10-amine
• SMILES: C=Cc1c(/C=C\C)c2ccc(N(c3ccc4c(c3)-c3c(ccc5c3sc3ccccc35)C4(C)C)c3cccc4ccccc34)cc2c2ccccc12
• InChI: InChI=1S/C50H37NS/c1-5-14-36-34(6-2)37-18-9-10-19-38(37)42-29-32(23-25-39(36)42)51(46-21-13-16-31-15-7-8-17-35(31)46)33-24-27-44-43(30-33)48-45(50(44,3)4)28-26-41-40-20-11-12-22-47(40)52-49(41)48/h5-30H,2H2,1,3-4H3/b14-5-
• InChIKey: VNYKNZZVUNUZNQ-RZNTYIFUSA-N
• XLogP: 14.97
• TPSA: 3.24 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.92
LogP ≤ 5	14.97
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-[9-ethenyl-10-[(Z)-prop-1-enyl]phenanthren-3-yl]-7,7-dimethyl-N-naphthalen-1-ylfluoreno[4,3-b][1]benzothiol-10-amine?

The IUPAC name of N-[9-ethenyl-10-[(Z)-prop-1-enyl]phenanthren-3-yl]-7,7-dimethyl-N-naphthalen-1-ylfluoreno[4,3-b][1]benzothiol-10-amine (CID 144660694) is N-[9-ethenyl-10-[(Z)-prop-1-enyl]phenanthren-3-yl]-7,7-dimethyl-N-naphthalen-1-ylfluoreno[4,3-b][1]benzothiol-10-amine.

What is the SMILES notation for N-[9-ethenyl-10-[(Z)-prop-1-enyl]phenanthren-3-yl]-7,7-dimethyl-N-naphthalen-1-ylfluoreno[4,3-b][1]benzothiol-10-amine?

The canonical SMILES for N-[9-ethenyl-10-[(Z)-prop-1-enyl]phenanthren-3-yl]-7,7-dimethyl-N-naphthalen-1-ylfluoreno[4,3-b][1]benzothiol-10-amine is C=Cc1c(/C=C\C)c2ccc(N(c3ccc4c(c3)-c3c(ccc5c3sc3ccccc35)C4(C)C)c3cccc4ccccc34)cc2c2ccccc12.

What is the InChIKey of N-[9-ethenyl-10-[(Z)-prop-1-enyl]phenanthren-3-yl]-7,7-dimethyl-N-naphthalen-1-ylfluoreno[4,3-b][1]benzothiol-10-amine?

The InChIKey is VNYKNZZVUNUZNQ-RZNTYIFUSA-N. The full InChI is InChI=1S/C50H37NS/c1-5-14-36-34(6-2)37-18-9-10-19-38(37)42-29-32(23-25-39(36)42)51(46-21-13-16-31-15-7-8-17-35(31)46)33-24-27-44-43(30-33)48-45(50(44,3)4)28-26-41-40-20-11-12-22-47(40)52-49(41)48/h5-30H,2H2,1,3-4H3/b14-5-.

What are the key properties of N-[9-ethenyl-10-[(Z)-prop-1-enyl]phenanthren-3-yl]-7,7-dimethyl-N-naphthalen-1-ylfluoreno[4,3-b][1]benzothiol-10-amine?

N-[9-ethenyl-10-[(Z)-prop-1-enyl]phenanthren-3-yl]-7,7-dimethyl-N-naphthalen-1-ylfluoreno[4,3-b][1]benzothiol-10-amine has a molecular weight of 683.92 g/mol, XLogP of 14.97, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-ethenyl-10-[(Z)-prop-1-enyl]phenanthren-3-yl]-7,7-dimethyl-N-naphthalen-1-ylfluoreno[4,3-b][1]benzothiol-10-amine is sourced from PubChem (CID 144660694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).