N-(4-carbazol-9-ylphenyl)-N-[4-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]phenyl]-4-(4-naphthalen-2-ylphenyl)aniline

C59H42N2S — CID 155228112

About N-(4-carbazol-9-ylphenyl)-N-[4-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]phenyl]-4-(4-naphthalen-2-ylphenyl)aniline

N-(4-carbazol-9-ylphenyl)-N-[4-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]phenyl]-4-(4-naphthalen-2-ylphenyl)aniline (PubChem CID 155228112) has the molecular formula C59H42N2S and a molecular weight of 811.07 g/mol. Its IUPAC name is N-(4-carbazol-9-ylphenyl)-N-[4-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]phenyl]-4-(4-naphthalen-2-ylphenyl)aniline.

Molecular Properties

• Compound Name: N-(4-carbazol-9-ylphenyl)-N-[4-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]phenyl]-4-(4-naphthalen-2-ylphenyl)aniline
• PubChem CID: 155228112
• Molecular Formula: C59H42N2S
• Molecular Weight: 811.07 g/mol
• Exact Mass: 810.31
• IUPAC Name: N-(4-carbazol-9-ylphenyl)-N-[4-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]phenyl]-4-(4-naphthalen-2-ylphenyl)aniline
• SMILES: C=Cc1sc2c(-c3ccc(N(c4ccc(-c5ccc(-c6ccc7ccccc7c6)cc5)cc4)c4ccc(-n5c6ccccc6c6ccccc65)cc4)cc3)cccc2c1/C=C\C
• InChI: InChI=1S/C59H42N2S/c1-3-12-54-55-18-11-17-51(59(55)62-58(54)4-2)44-29-33-48(34-30-44)60(49-35-37-50(38-36-49)61-56-19-9-7-15-52(56)53-16-8-10-20-57(53)61)47-31-27-42(28-32-47)41-21-23-43(24-22-41)46-26-25-40-13-5-6-14-45(40)39-46/h3-39H,2H2,1H3/b12-3-
• InChIKey: YLZVHXCSCPFHGD-BASWHVEKSA-N
• XLogP: 17.30
• TPSA: 8.17 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.07
LogP ≤ 5	17.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-(4-carbazol-9-ylphenyl)-N-[4-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]phenyl]-4-(4-naphthalen-2-ylphenyl)aniline?

The IUPAC name of N-(4-carbazol-9-ylphenyl)-N-[4-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]phenyl]-4-(4-naphthalen-2-ylphenyl)aniline (CID 155228112) is N-(4-carbazol-9-ylphenyl)-N-[4-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]phenyl]-4-(4-naphthalen-2-ylphenyl)aniline.

What is the SMILES notation for N-(4-carbazol-9-ylphenyl)-N-[4-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]phenyl]-4-(4-naphthalen-2-ylphenyl)aniline?

The canonical SMILES for N-(4-carbazol-9-ylphenyl)-N-[4-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]phenyl]-4-(4-naphthalen-2-ylphenyl)aniline is C=Cc1sc2c(-c3ccc(N(c4ccc(-c5ccc(-c6ccc7ccccc7c6)cc5)cc4)c4ccc(-n5c6ccccc6c6ccccc65)cc4)cc3)cccc2c1/C=C\C.

What is the InChIKey of N-(4-carbazol-9-ylphenyl)-N-[4-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]phenyl]-4-(4-naphthalen-2-ylphenyl)aniline?

The InChIKey is YLZVHXCSCPFHGD-BASWHVEKSA-N. The full InChI is InChI=1S/C59H42N2S/c1-3-12-54-55-18-11-17-51(59(55)62-58(54)4-2)44-29-33-48(34-30-44)60(49-35-37-50(38-36-49)61-56-19-9-7-15-52(56)53-16-8-10-20-57(53)61)47-31-27-42(28-32-47)41-21-23-43(24-22-41)46-26-25-40-13-5-6-14-45(40)39-46/h3-39H,2H2,1H3/b12-3-.

What are the key properties of N-(4-carbazol-9-ylphenyl)-N-[4-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]phenyl]-4-(4-naphthalen-2-ylphenyl)aniline?

N-(4-carbazol-9-ylphenyl)-N-[4-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]phenyl]-4-(4-naphthalen-2-ylphenyl)aniline has a molecular weight of 811.07 g/mol, XLogP of 17.30, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-carbazol-9-ylphenyl)-N-[4-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]phenyl]-4-(4-naphthalen-2-ylphenyl)aniline is sourced from PubChem (CID 155228112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).