N-[4-[(1Z)-1-[3-ethylidene-7-(9-phenylcarbazol-3-yl)-1-benzofuran-2-ylidene]ethyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline

C60H44N2O — CID 90120397

About N-[4-[(1Z)-1-[3-ethylidene-7-(9-phenylcarbazol-3-yl)-1-benzofuran-2-ylidene]ethyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline

N-[4-[(1Z)-1-[3-ethylidene-7-(9-phenylcarbazol-3-yl)-1-benzofuran-2-ylidene]ethyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline (PubChem CID 90120397) has the molecular formula C60H44N2O and a molecular weight of 809.03 g/mol. Its IUPAC name is N-[4-[(1Z)-1-[3-ethylidene-7-(9-phenylcarbazol-3-yl)-1-benzofuran-2-ylidene]ethyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline.

Molecular Properties

• Compound Name: N-[4-[(1Z)-1-[3-ethylidene-7-(9-phenylcarbazol-3-yl)-1-benzofuran-2-ylidene]ethyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
• PubChem CID: 90120397
• Molecular Formula: C60H44N2O
• Molecular Weight: 809.03 g/mol
• Exact Mass: 808.35
• IUPAC Name: N-[4-[(1Z)-1-[3-ethylidene-7-(9-phenylcarbazol-3-yl)-1-benzofuran-2-ylidene]ethyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
• SMILES: CC=c1/c(=C(\C)c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccccc4)cc3)cc2)oc2c(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cccc12
• InChI: InChI=1S/C60H44N2O/c1-3-52-55-24-15-23-53(47-32-39-58-56(40-47)54-22-13-14-25-57(54)62(58)48-20-11-6-12-21-48)60(55)63-59(52)41(2)42-26-33-49(34-27-42)61(50-35-28-45(29-36-50)43-16-7-4-8-17-43)51-37-30-46(31-38-51)44-18-9-5-10-19-44/h3-40H,1-2H3/b52-3?,59-41-
• InChIKey: MLCYRTTWCVWLNS-VRJQEFFASA-N
• XLogP: 15.02
• TPSA: 21.31 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.03
LogP ≤ 5	15.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1Z)-1-[3-ethylidene-7-(9-phenylcarbazol-3-yl)-1-benzofuran-2-ylidene]ethyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline?

The IUPAC name of N-[4-[(1Z)-1-[3-ethylidene-7-(9-phenylcarbazol-3-yl)-1-benzofuran-2-ylidene]ethyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline (CID 90120397) is N-[4-[(1Z)-1-[3-ethylidene-7-(9-phenylcarbazol-3-yl)-1-benzofuran-2-ylidene]ethyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline.

What is the SMILES notation for N-[4-[(1Z)-1-[3-ethylidene-7-(9-phenylcarbazol-3-yl)-1-benzofuran-2-ylidene]ethyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline?

The canonical SMILES for N-[4-[(1Z)-1-[3-ethylidene-7-(9-phenylcarbazol-3-yl)-1-benzofuran-2-ylidene]ethyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline is CC=c1/c(=C(\C)c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccccc4)cc3)cc2)oc2c(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cccc12.

What is the InChIKey of N-[4-[(1Z)-1-[3-ethylidene-7-(9-phenylcarbazol-3-yl)-1-benzofuran-2-ylidene]ethyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline?

The InChIKey is MLCYRTTWCVWLNS-VRJQEFFASA-N. The full InChI is InChI=1S/C60H44N2O/c1-3-52-55-24-15-23-53(47-32-39-58-56(40-47)54-22-13-14-25-57(54)62(58)48-20-11-6-12-21-48)60(55)63-59(52)41(2)42-26-33-49(34-27-42)61(50-35-28-45(29-36-50)43-16-7-4-8-17-43)51-37-30-46(31-38-51)44-18-9-5-10-19-44/h3-40H,1-2H3/b52-3?,59-41-.

What are the key properties of N-[4-[(1Z)-1-[3-ethylidene-7-(9-phenylcarbazol-3-yl)-1-benzofuran-2-ylidene]ethyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline?

N-[4-[(1Z)-1-[3-ethylidene-7-(9-phenylcarbazol-3-yl)-1-benzofuran-2-ylidene]ethyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline has a molecular weight of 809.03 g/mol, XLogP of 15.02, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(1Z)-1-[3-ethylidene-7-(9-phenylcarbazol-3-yl)-1-benzofuran-2-ylidene]ethyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline is sourced from PubChem (CID 90120397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).