[3-(10H-cyclohepta[b]indol-5-yl)phenyl]-[4-[(3Z,5Z)-7-methyl-2-methylidene-7H-1-benzazonin-1-yl]phenyl]methanone;ethane;methylsulfanylmethane

C46H50N2OS — CID 145444878

IUPAC[3-(10H-cyclohepta[b]indol-5-yl)phenyl]-[4-[(3Z,5Z)-7-methyl-2-methylidene-7H-1-benzazonin-1-yl]phenyl]methanone;ethane;methylsulfanylmethane
SMILESC=C1/C=C\C=C/C(C)c2ccccc2N1c1ccc(C(=O)c2cccc(-n3c4c(c5ccccc53)CC=CC=C4)c2)cc1.CC.CC.CSC
InChIInChI=1S/C40H32N2O.C2H6S.2C2H6/c1-28-13-6-7-14-29(2)41(37-21-10-8-17-34(28)37)32-25-23-30(24-26-32)40(43)31-15-12-16-33(27-31)42-38-20-5-3-4-18-35(38)36-19-9-11-22-39(36)42;1-3-2;2*1-2/h3-17,19-28H,2,18H2,1H3;1-2H3;2*1-2H3/b13-6-,14-7-;;;
InChIKeySGBWZGORDHWAOA-XFZFCLLYSA-N
MW678.99 g/mol
LogP12.90
Rot. Bonds4

About [3-(10H-cyclohepta[b]indol-5-yl)phenyl]-[4-[(3Z,5Z)-7-methyl-2-methylidene-7H-1-benzazonin-1-yl]phenyl]methanone;ethane;methylsulfanylmethane

[3-(10H-cyclohepta[b]indol-5-yl)phenyl]-[4-[(3Z,5Z)-7-methyl-2-methylidene-7H-1-benzazonin-1-yl]phenyl]methanone;ethane;methylsulfanylmethane (PubChem CID 145444878) has the molecular formula C46H50N2OS and a molecular weight of 678.99 g/mol. Its IUPAC name is [3-(10H-cyclohepta[b]indol-5-yl)phenyl]-[4-[(3Z,5Z)-7-methyl-2-methylidene-7H-1-benzazonin-1-yl]phenyl]methanone;ethane;methylsulfanylmethane.

Molecular Properties

Compound Name[3-(10H-cyclohepta[b]indol-5-yl)phenyl]-[4-[(3Z,5Z)-7-methyl-2-methylidene-7H-1-benzazonin-1-yl]phenyl]methanone;ethane;methylsulfanylmethane
PubChem CID145444878
Molecular FormulaC46H50N2OS
Molecular Weight678.99 g/mol
Exact Mass678.36
IUPAC Name[3-(10H-cyclohepta[b]indol-5-yl)phenyl]-[4-[(3Z,5Z)-7-methyl-2-methylidene-7H-1-benzazonin-1-yl]phenyl]methanone;ethane;methylsulfanylmethane
SMILESC=C1/C=C\C=C/C(C)c2ccccc2N1c1ccc(C(=O)c2cccc(-n3c4c(c5ccccc53)CC=CC=C4)c2)cc1.CC.CC.CSC
InChIInChI=1S/C40H32N2O.C2H6S.2C2H6/c1-28-13-6-7-14-29(2)41(37-21-10-8-17-34(28)37)32-25-23-30(24-26-32)40(43)31-15-12-16-33(27-31)42-38-20-5-3-4-18-35(38)36-19-9-11-22-39(36)42;1-3-2;2*1-2/h3-17,19-28H,2,18H2,1H3;1-2H3;2*1-2H3/b13-6-,14-7-;;;
InChIKeySGBWZGORDHWAOA-XFZFCLLYSA-N
XLogP12.90
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.99
LogP ≤ 512.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [3-(10H-cyclohepta[b]indol-5-yl)phenyl]-[4-[(3Z,5Z)-7-methyl-2-methylidene-7H-1-benzazonin-1-yl]phenyl]methanone;ethane;methylsulfanylmethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-(10H-cyclohepta[b]indol-5-yl)phenyl]-[4-[(3Z,5Z)-7-methyl-2-methylidene-7H-1-benzazonin-1-yl]phenyl]methanone;ethane;methylsulfanylmethane?
The IUPAC name of [3-(10H-cyclohepta[b]indol-5-yl)phenyl]-[4-[(3Z,5Z)-7-methyl-2-methylidene-7H-1-benzazonin-1-yl]phenyl]methanone;ethane;methylsulfanylmethane (CID 145444878) is [3-(10H-cyclohepta[b]indol-5-yl)phenyl]-[4-[(3Z,5Z)-7-methyl-2-methylidene-7H-1-benzazonin-1-yl]phenyl]methanone;ethane;methylsulfanylmethane.
What is the SMILES notation for [3-(10H-cyclohepta[b]indol-5-yl)phenyl]-[4-[(3Z,5Z)-7-methyl-2-methylidene-7H-1-benzazonin-1-yl]phenyl]methanone;ethane;methylsulfanylmethane?
The canonical SMILES for [3-(10H-cyclohepta[b]indol-5-yl)phenyl]-[4-[(3Z,5Z)-7-methyl-2-methylidene-7H-1-benzazonin-1-yl]phenyl]methanone;ethane;methylsulfanylmethane is C=C1/C=C\C=C/C(C)c2ccccc2N1c1ccc(C(=O)c2cccc(-n3c4c(c5ccccc53)CC=CC=C4)c2)cc1.CC.CC.CSC.
What is the InChIKey of [3-(10H-cyclohepta[b]indol-5-yl)phenyl]-[4-[(3Z,5Z)-7-methyl-2-methylidene-7H-1-benzazonin-1-yl]phenyl]methanone;ethane;methylsulfanylmethane?
The InChIKey is SGBWZGORDHWAOA-XFZFCLLYSA-N. The full InChI is InChI=1S/C40H32N2O.C2H6S.2C2H6/c1-28-13-6-7-14-29(2)41(37-21-10-8-17-34(28)37)32-25-23-30(24-26-32)40(43)31-15-12-16-33(27-31)42-38-20-5-3-4-18-35(38)36-19-9-11-22-39(36)42;1-3-2;2*1-2/h3-17,19-28H,2,18H2,1H3;1-2H3;2*1-2H3/b13-6-,14-7-;;;.
What are the key properties of [3-(10H-cyclohepta[b]indol-5-yl)phenyl]-[4-[(3Z,5Z)-7-methyl-2-methylidene-7H-1-benzazonin-1-yl]phenyl]methanone;ethane;methylsulfanylmethane?
[3-(10H-cyclohepta[b]indol-5-yl)phenyl]-[4-[(3Z,5Z)-7-methyl-2-methylidene-7H-1-benzazonin-1-yl]phenyl]methanone;ethane;methylsulfanylmethane has a molecular weight of 678.99 g/mol, XLogP of 12.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(10H-cyclohepta[b]indol-5-yl)phenyl]-[4-[(3Z,5Z)-7-methyl-2-methylidene-7H-1-benzazonin-1-yl]phenyl]methanone;ethane;methylsulfanylmethane is sourced from PubChem (CID 145444878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).