(2Z)-2-[(2E)-2-[2-(4-ethenylphenyl)sulfanyl-3-[(E)-4-methyl-3-methylidene-4-(2-methylnaphthalen-1-yl)pent-1-enyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole

C49H49NS — CID 90429605

IUPAC(2Z)-2-[(2E)-2-[2-(4-ethenylphenyl)sulfanyl-3-[(E)-4-methyl-3-methylidene-4-(2-methylnaphthalen-1-yl)pent-1-enyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole
SMILESC=Cc1ccc(SC2=C(/C=C/C(=C)C(C)(C)c3c(C)ccc4ccccc34)CCC/C2=C\C=C2/N(C)c3ccc4ccccc4c3C2(C)C)cc1
InChIInChI=1S/C49H49NS/c1-9-35-23-29-40(30-24-35)51-47-38(26-22-34(3)48(4,5)45-33(2)21-25-36-15-10-12-19-41(36)45)17-14-18-39(47)28-32-44-49(6,7)46-42-20-13-11-16-37(42)27-31-43(46)50(44)8/h9-13,15-16,19-32H,1,3,14,17-18H2,2,4-8H3/b26-22+,39-28+,44-32-
InChIKeyROSNSJPAAOZAHU-XEUFLDHSSA-N
MW684.01 g/mol
LogP13.80
Rot. Bonds8

About (2Z)-2-[(2E)-2-[2-(4-ethenylphenyl)sulfanyl-3-[(E)-4-methyl-3-methylidene-4-(2-methylnaphthalen-1-yl)pent-1-enyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole

(2Z)-2-[(2E)-2-[2-(4-ethenylphenyl)sulfanyl-3-[(E)-4-methyl-3-methylidene-4-(2-methylnaphthalen-1-yl)pent-1-enyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole (PubChem CID 90429605) has the molecular formula C49H49NS and a molecular weight of 684.01 g/mol. Its IUPAC name is (2Z)-2-[(2E)-2-[2-(4-ethenylphenyl)sulfanyl-3-[(E)-4-methyl-3-methylidene-4-(2-methylnaphthalen-1-yl)pent-1-enyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole.

Molecular Properties

Compound Name(2Z)-2-[(2E)-2-[2-(4-ethenylphenyl)sulfanyl-3-[(E)-4-methyl-3-methylidene-4-(2-methylnaphthalen-1-yl)pent-1-enyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole
PubChem CID90429605
Molecular FormulaC49H49NS
Molecular Weight684.01 g/mol
Exact Mass683.36
IUPAC Name(2Z)-2-[(2E)-2-[2-(4-ethenylphenyl)sulfanyl-3-[(E)-4-methyl-3-methylidene-4-(2-methylnaphthalen-1-yl)pent-1-enyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole
SMILESC=Cc1ccc(SC2=C(/C=C/C(=C)C(C)(C)c3c(C)ccc4ccccc34)CCC/C2=C\C=C2/N(C)c3ccc4ccccc4c3C2(C)C)cc1
InChIInChI=1S/C49H49NS/c1-9-35-23-29-40(30-24-35)51-47-38(26-22-34(3)48(4,5)45-33(2)21-25-36-15-10-12-19-41(36)45)17-14-18-39(47)28-32-44-49(6,7)46-42-20-13-11-16-37(42)27-31-43(46)50(44)8/h9-13,15-16,19-32H,1,3,14,17-18H2,2,4-8H3/b26-22+,39-28+,44-32-
InChIKeyROSNSJPAAOZAHU-XEUFLDHSSA-N
XLogP13.80
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.01
LogP ≤ 513.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(2E)-2-[2-(4-ethenylphenyl)sulfanyl-3-[(E)-4-methyl-3-methylidene-4-(2-methylnaphthalen-1-yl)pent-1-enyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole?
The IUPAC name of (2Z)-2-[(2E)-2-[2-(4-ethenylphenyl)sulfanyl-3-[(E)-4-methyl-3-methylidene-4-(2-methylnaphthalen-1-yl)pent-1-enyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole (CID 90429605) is (2Z)-2-[(2E)-2-[2-(4-ethenylphenyl)sulfanyl-3-[(E)-4-methyl-3-methylidene-4-(2-methylnaphthalen-1-yl)pent-1-enyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole.
What is the SMILES notation for (2Z)-2-[(2E)-2-[2-(4-ethenylphenyl)sulfanyl-3-[(E)-4-methyl-3-methylidene-4-(2-methylnaphthalen-1-yl)pent-1-enyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole?
The canonical SMILES for (2Z)-2-[(2E)-2-[2-(4-ethenylphenyl)sulfanyl-3-[(E)-4-methyl-3-methylidene-4-(2-methylnaphthalen-1-yl)pent-1-enyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole is C=Cc1ccc(SC2=C(/C=C/C(=C)C(C)(C)c3c(C)ccc4ccccc34)CCC/C2=C\C=C2/N(C)c3ccc4ccccc4c3C2(C)C)cc1.
What is the InChIKey of (2Z)-2-[(2E)-2-[2-(4-ethenylphenyl)sulfanyl-3-[(E)-4-methyl-3-methylidene-4-(2-methylnaphthalen-1-yl)pent-1-enyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole?
The InChIKey is ROSNSJPAAOZAHU-XEUFLDHSSA-N. The full InChI is InChI=1S/C49H49NS/c1-9-35-23-29-40(30-24-35)51-47-38(26-22-34(3)48(4,5)45-33(2)21-25-36-15-10-12-19-41(36)45)17-14-18-39(47)28-32-44-49(6,7)46-42-20-13-11-16-37(42)27-31-43(46)50(44)8/h9-13,15-16,19-32H,1,3,14,17-18H2,2,4-8H3/b26-22+,39-28+,44-32-.
What are the key properties of (2Z)-2-[(2E)-2-[2-(4-ethenylphenyl)sulfanyl-3-[(E)-4-methyl-3-methylidene-4-(2-methylnaphthalen-1-yl)pent-1-enyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole?
(2Z)-2-[(2E)-2-[2-(4-ethenylphenyl)sulfanyl-3-[(E)-4-methyl-3-methylidene-4-(2-methylnaphthalen-1-yl)pent-1-enyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole has a molecular weight of 684.01 g/mol, XLogP of 13.80, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(2E)-2-[2-(4-ethenylphenyl)sulfanyl-3-[(E)-4-methyl-3-methylidene-4-(2-methylnaphthalen-1-yl)pent-1-enyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole is sourced from PubChem (CID 90429605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).