(3Z,5E)-4-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-2-yl)-5-(3-methyl-3,4-dihydrocarbazol-9-yl)octa-3,5-dien-7-ynenitrile

C42H32N2S — CID 155299378

IUPAC(3Z,5E)-4-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-2-yl)-5-(3-methyl-3,4-dihydrocarbazol-9-yl)octa-3,5-dien-7-ynenitrile
SMILESC#C/C=C(C(=C/CC#N)\c1ccc2sc3cc4c(cc3c2c1)-c1ccccc1C4(C)C)/n1c2c(c3ccccc31)CC(C)C=C2
InChIInChI=1S/C42H32N2S/c1-5-11-37(44-38-16-9-7-13-30(38)32-22-26(2)17-19-39(32)44)28(14-10-21-43)27-18-20-40-33(23-27)34-24-31-29-12-6-8-15-35(29)42(3,4)36(31)25-41(34)45-40/h1,6-9,11-20,23-26H,10,22H2,2-4H3/b28-14-,37-11+
InChIKeyKCQQZGASOSRVLA-PEDBPJMASA-N
MW596.80 g/mol
LogP10.99
Rot. Bonds4

About (3Z,5E)-4-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-2-yl)-5-(3-methyl-3,4-dihydrocarbazol-9-yl)octa-3,5-dien-7-ynenitrile

(3Z,5E)-4-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-2-yl)-5-(3-methyl-3,4-dihydrocarbazol-9-yl)octa-3,5-dien-7-ynenitrile (PubChem CID 155299378) has the molecular formula C42H32N2S and a molecular weight of 596.80 g/mol. Its IUPAC name is (3Z,5E)-4-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-2-yl)-5-(3-methyl-3,4-dihydrocarbazol-9-yl)octa-3,5-dien-7-ynenitrile.

Molecular Properties

Compound Name(3Z,5E)-4-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-2-yl)-5-(3-methyl-3,4-dihydrocarbazol-9-yl)octa-3,5-dien-7-ynenitrile
PubChem CID155299378
Molecular FormulaC42H32N2S
Molecular Weight596.80 g/mol
Exact Mass596.23
IUPAC Name(3Z,5E)-4-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-2-yl)-5-(3-methyl-3,4-dihydrocarbazol-9-yl)octa-3,5-dien-7-ynenitrile
SMILESC#C/C=C(C(=C/CC#N)\c1ccc2sc3cc4c(cc3c2c1)-c1ccccc1C4(C)C)/n1c2c(c3ccccc31)CC(C)C=C2
InChIInChI=1S/C42H32N2S/c1-5-11-37(44-38-16-9-7-13-30(38)32-22-26(2)17-19-39(32)44)28(14-10-21-43)27-18-20-40-33(23-27)34-24-31-29-12-6-8-15-35(29)42(3,4)36(31)25-41(34)45-40/h1,6-9,11-20,23-26H,10,22H2,2-4H3/b28-14-,37-11+
InChIKeyKCQQZGASOSRVLA-PEDBPJMASA-N
XLogP10.99
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.80
LogP ≤ 510.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3-methyl-3,4-dihydrocarbazol-9-yl)phenyl]dibenzothiophene-3-carbonitrile
CID 163708431
2-(9,9-dimethylfluoren-2-yl)-4-(3-methyl-3,4-dihydrocarbazol-9-yl)aniline
CID 118507114
2-([1]benzothiolo[2,3-b]carbazol-7-yl)-5-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)benzene-1,4-dicarbonitrile
CID 146602380
3-(1,2-dihydrocarbazol-9-yl)-2-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-3-yl)benzonitrile
CID 139565921
9-[2-cyano-6-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-3-yl)phenyl]carbazole-3-carbonitrile
CID 126582557
5-[2-(4-dibenzothiophen-2-ylphenyl)-4-(9-phenylcarbazol-3-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole
CID 126592258
3-[9-(9,9-dimethylfluoren-2-yl)-7-methyl-7,8-dihydrocarbazol-3-yl]-N-phenyldibenzothiophen-2-amine
CID 118545929
2-carbazol-9-yl-5-(11,11,19,19-tetramethyl-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2,4(12),5,7,9,13,16,18(26),20,22,24-dodecaen-15-yl)benzene-1,4-dicarbonitrile
CID 121328841
5-(7-dibenzothiophen-3-yldibenzothiophen-2-yl)-7,7-dimethylindeno[2,1-b]carbazole
CID 170279174
3-carbazol-9-yl-5-[2-(3-methyl-3,4-dihydrocarbazol-9-yl)phenyl]benzene-1,2-dicarbonitrile
CID 163872016
3-[9-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-9-yl)carbazol-3-yl]-9-phenylcarbazole
CID 118099006
10-(7,7-dimethyl-5-phenylindeno[2,1-b]carbazol-3-yl)-7-phenyl-[1]benzothiolo[2,3-b]carbazole
CID 134223615

Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-4-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-2-yl)-5-(3-methyl-3,4-dihydrocarbazol-9-yl)octa-3,5-dien-7-ynenitrile?
The IUPAC name of (3Z,5E)-4-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-2-yl)-5-(3-methyl-3,4-dihydrocarbazol-9-yl)octa-3,5-dien-7-ynenitrile (CID 155299378) is (3Z,5E)-4-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-2-yl)-5-(3-methyl-3,4-dihydrocarbazol-9-yl)octa-3,5-dien-7-ynenitrile.
What is the SMILES notation for (3Z,5E)-4-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-2-yl)-5-(3-methyl-3,4-dihydrocarbazol-9-yl)octa-3,5-dien-7-ynenitrile?
The canonical SMILES for (3Z,5E)-4-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-2-yl)-5-(3-methyl-3,4-dihydrocarbazol-9-yl)octa-3,5-dien-7-ynenitrile is C#C/C=C(C(=C/CC#N)\c1ccc2sc3cc4c(cc3c2c1)-c1ccccc1C4(C)C)/n1c2c(c3ccccc31)CC(C)C=C2.
What is the InChIKey of (3Z,5E)-4-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-2-yl)-5-(3-methyl-3,4-dihydrocarbazol-9-yl)octa-3,5-dien-7-ynenitrile?
The InChIKey is KCQQZGASOSRVLA-PEDBPJMASA-N. The full InChI is InChI=1S/C42H32N2S/c1-5-11-37(44-38-16-9-7-13-30(38)32-22-26(2)17-19-39(32)44)28(14-10-21-43)27-18-20-40-33(23-27)34-24-31-29-12-6-8-15-35(29)42(3,4)36(31)25-41(34)45-40/h1,6-9,11-20,23-26H,10,22H2,2-4H3/b28-14-,37-11+.
What are the key properties of (3Z,5E)-4-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-2-yl)-5-(3-methyl-3,4-dihydrocarbazol-9-yl)octa-3,5-dien-7-ynenitrile?
(3Z,5E)-4-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-2-yl)-5-(3-methyl-3,4-dihydrocarbazol-9-yl)octa-3,5-dien-7-ynenitrile has a molecular weight of 596.80 g/mol, XLogP of 10.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-4-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-2-yl)-5-(3-methyl-3,4-dihydrocarbazol-9-yl)octa-3,5-dien-7-ynenitrile is sourced from PubChem (CID 155299378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).