(Z)-3-benzylimino-3-dibenzothiophen-1-yl-1-[4-[4-(11,11-dimethylbenzo[a]fluoren-10-yl)phenyl]naphthalen-1-yl]prop-1-en-1-amine

C57H42N2S — CID 176834640

About (Z)-3-benzylimino-3-dibenzothiophen-1-yl-1-[4-[4-(11,11-dimethylbenzo[a]fluoren-10-yl)phenyl]naphthalen-1-yl]prop-1-en-1-amine

(Z)-3-benzylimino-3-dibenzothiophen-1-yl-1-[4-[4-(11,11-dimethylbenzo[a]fluoren-10-yl)phenyl]naphthalen-1-yl]prop-1-en-1-amine (PubChem CID 176834640) has the molecular formula C57H42N2S and a molecular weight of 787.04 g/mol. Its IUPAC name is (Z)-3-benzylimino-3-dibenzothiophen-1-yl-1-[4-[4-(11,11-dimethylbenzo[a]fluoren-10-yl)phenyl]naphthalen-1-yl]prop-1-en-1-amine.

Molecular Properties

• Compound Name: (Z)-3-benzylimino-3-dibenzothiophen-1-yl-1-[4-[4-(11,11-dimethylbenzo[a]fluoren-10-yl)phenyl]naphthalen-1-yl]prop-1-en-1-amine
• PubChem CID: 176834640
• Molecular Formula: C57H42N2S
• Molecular Weight: 787.04 g/mol
• Exact Mass: 786.31
• IUPAC Name: (Z)-3-benzylimino-3-dibenzothiophen-1-yl-1-[4-[4-(11,11-dimethylbenzo[a]fluoren-10-yl)phenyl]naphthalen-1-yl]prop-1-en-1-amine
• SMILES: CC1(C)c2c(-c3ccc(-c4ccc(/C(N)=C/C(=N/Cc5ccccc5)c5cccc6sc7ccccc7c56)c5ccccc45)cc3)cccc2-c2ccc3ccccc3c21
• InChI: InChI=1S/C57H42N2S/c1-57(2)55-42(21-12-22-46(55)47-31-30-37-16-6-7-17-41(37)56(47)57)39-28-26-38(27-29-39)40-32-33-45(44-19-9-8-18-43(40)44)50(58)34-51(59-35-36-14-4-3-5-15-36)48-23-13-25-53-54(48)49-20-10-11-24-52(49)60-53/h3-34H,35,58H2,1-2H3/b50-34-,59-51-
• InChIKey: PWSIGAAXTZQYMC-KPPUQSDISA-N
• XLogP: 14.99
• TPSA: 38.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.04
LogP ≤ 5	14.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3-benzylimino-3-dibenzothiophen-1-yl-1-[4-[4-(11,11-dimethylbenzo[a]fluoren-10-yl)phenyl]naphthalen-1-yl]prop-1-en-1-amine?

The IUPAC name of (Z)-3-benzylimino-3-dibenzothiophen-1-yl-1-[4-[4-(11,11-dimethylbenzo[a]fluoren-10-yl)phenyl]naphthalen-1-yl]prop-1-en-1-amine (CID 176834640) is (Z)-3-benzylimino-3-dibenzothiophen-1-yl-1-[4-[4-(11,11-dimethylbenzo[a]fluoren-10-yl)phenyl]naphthalen-1-yl]prop-1-en-1-amine.

What is the SMILES notation for (Z)-3-benzylimino-3-dibenzothiophen-1-yl-1-[4-[4-(11,11-dimethylbenzo[a]fluoren-10-yl)phenyl]naphthalen-1-yl]prop-1-en-1-amine?

The canonical SMILES for (Z)-3-benzylimino-3-dibenzothiophen-1-yl-1-[4-[4-(11,11-dimethylbenzo[a]fluoren-10-yl)phenyl]naphthalen-1-yl]prop-1-en-1-amine is CC1(C)c2c(-c3ccc(-c4ccc(/C(N)=C/C(=N/Cc5ccccc5)c5cccc6sc7ccccc7c56)c5ccccc45)cc3)cccc2-c2ccc3ccccc3c21.

What is the InChIKey of (Z)-3-benzylimino-3-dibenzothiophen-1-yl-1-[4-[4-(11,11-dimethylbenzo[a]fluoren-10-yl)phenyl]naphthalen-1-yl]prop-1-en-1-amine?

The InChIKey is PWSIGAAXTZQYMC-KPPUQSDISA-N. The full InChI is InChI=1S/C57H42N2S/c1-57(2)55-42(21-12-22-46(55)47-31-30-37-16-6-7-17-41(37)56(47)57)39-28-26-38(27-29-39)40-32-33-45(44-19-9-8-18-43(40)44)50(58)34-51(59-35-36-14-4-3-5-15-36)48-23-13-25-53-54(48)49-20-10-11-24-52(49)60-53/h3-34H,35,58H2,1-2H3/b50-34-,59-51-.

What are the key properties of (Z)-3-benzylimino-3-dibenzothiophen-1-yl-1-[4-[4-(11,11-dimethylbenzo[a]fluoren-10-yl)phenyl]naphthalen-1-yl]prop-1-en-1-amine?

(Z)-3-benzylimino-3-dibenzothiophen-1-yl-1-[4-[4-(11,11-dimethylbenzo[a]fluoren-10-yl)phenyl]naphthalen-1-yl]prop-1-en-1-amine has a molecular weight of 787.04 g/mol, XLogP of 14.99, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-benzylimino-3-dibenzothiophen-1-yl-1-[4-[4-(11,11-dimethylbenzo[a]fluoren-10-yl)phenyl]naphthalen-1-yl]prop-1-en-1-amine is sourced from PubChem (CID 176834640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).