(3E)-1-[2-[3-(4-carbazol-9-ylcyclohexa-1,5-dien-1-yl)phenyl]-5-cyanocyclohexa-1,3-dien-1-yl]-7-sulfanylidene-5,6-dihydro-2H-1-benzazonine-3,9-dicarbonitrile

C45H33N5S — CID 155086148

IUPAC(3E)-1-[2-[3-(4-carbazol-9-ylcyclohexa-1,5-dien-1-yl)phenyl]-5-cyanocyclohexa-1,3-dien-1-yl]-7-sulfanylidene-5,6-dihydro-2H-1-benzazonine-3,9-dicarbonitrile
SMILESN#C/C1=C/CCC(=S)c2cc(C#N)ccc2N(C2=C(c3cccc(C4=CCC(n5c6ccccc6c6ccccc65)C=C4)c3)C=CC(C#N)C2)C1
InChIInChI=1S/C45H33N5S/c46-26-30-16-22-41-40(23-30)45(51)14-5-7-32(28-48)29-49(41)44-24-31(27-47)15-21-37(44)35-9-6-8-34(25-35)33-17-19-36(20-18-33)50-42-12-3-1-10-38(42)39-11-2-4-13-43(39)50/h1-4,6-13,15-19,21-23,25,31,36H,5,14,20,24,29H2/b32-7-
InChIKeyIOAFOTJRKDYDKK-YWHDFPIWSA-N
MW675.86 g/mol
LogP10.53
Rot. Bonds4

About (3E)-1-[2-[3-(4-carbazol-9-ylcyclohexa-1,5-dien-1-yl)phenyl]-5-cyanocyclohexa-1,3-dien-1-yl]-7-sulfanylidene-5,6-dihydro-2H-1-benzazonine-3,9-dicarbonitrile

(3E)-1-[2-[3-(4-carbazol-9-ylcyclohexa-1,5-dien-1-yl)phenyl]-5-cyanocyclohexa-1,3-dien-1-yl]-7-sulfanylidene-5,6-dihydro-2H-1-benzazonine-3,9-dicarbonitrile (PubChem CID 155086148) has the molecular formula C45H33N5S and a molecular weight of 675.86 g/mol. Its IUPAC name is (3E)-1-[2-[3-(4-carbazol-9-ylcyclohexa-1,5-dien-1-yl)phenyl]-5-cyanocyclohexa-1,3-dien-1-yl]-7-sulfanylidene-5,6-dihydro-2H-1-benzazonine-3,9-dicarbonitrile.

Molecular Properties

Compound Name(3E)-1-[2-[3-(4-carbazol-9-ylcyclohexa-1,5-dien-1-yl)phenyl]-5-cyanocyclohexa-1,3-dien-1-yl]-7-sulfanylidene-5,6-dihydro-2H-1-benzazonine-3,9-dicarbonitrile
PubChem CID155086148
Molecular FormulaC45H33N5S
Molecular Weight675.86 g/mol
Exact Mass675.25
IUPAC Name(3E)-1-[2-[3-(4-carbazol-9-ylcyclohexa-1,5-dien-1-yl)phenyl]-5-cyanocyclohexa-1,3-dien-1-yl]-7-sulfanylidene-5,6-dihydro-2H-1-benzazonine-3,9-dicarbonitrile
SMILESN#C/C1=C/CCC(=S)c2cc(C#N)ccc2N(C2=C(c3cccc(C4=CCC(n5c6ccccc6c6ccccc65)C=C4)c3)C=CC(C#N)C2)C1
InChIInChI=1S/C45H33N5S/c46-26-30-16-22-41-40(23-30)45(51)14-5-7-32(28-48)29-49(41)44-24-31(27-47)15-21-37(44)35-9-6-8-34(25-35)33-17-19-36(20-18-33)50-42-12-3-1-10-38(42)39-11-2-4-13-43(39)50/h1-4,6-13,15-19,21-23,25,31,36H,5,14,20,24,29H2/b32-7-
InChIKeyIOAFOTJRKDYDKK-YWHDFPIWSA-N
XLogP10.53
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.86
LogP ≤ 510.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-[3-(4-carbazol-9-ylcyclohexa-1,5-dien-1-yl)phenyl]-4-(3-cyano-4a,9a-dihydrocarbazol-9-yl)benzene-1,3-dicarbonitrile
CID 167280979
5-[2-[2-cyano-3-[4-(3-cyanocarbazol-9-yl)cyclohexa-1,5-dien-1-yl]phenyl]phenyl]-4,8-dihydro-3H-cyclohepta[b]indole-7-carbonitrile
CID 167280190
9-[4-[4-[3-(4,6-diphenylpyrimidin-2-yl)-5-phenylphenyl]phenyl]cyclohexa-2,4-dien-1-yl]carbazole
CID 143099598
9-[4-[2-(4-carbazol-9-ylcyclohexa-1,5-dien-1-yl)-5-[3-(4-phenylphenyl)phenyl]phenyl]phenyl]carbazole
CID 143103822
9-[4-[4-[4-(2,3-dihydroindol-1-yl)phenyl]phenyl]cyclohexa-2,4-dien-1-yl]carbazole
CID 163674769
9-[3-[3-(2-carbazol-9-ylphenyl)phenyl]-2-cyanocyclohexa-2,4-dien-1-yl]-6-(cyanomethyl)carbazole-3-carbonitrile
CID 155086167
3-(9-dibenzothiophen-2-ylcarbazol-3-yl)-9-(4-phenylcyclohexa-2,4-dien-1-yl)carbazole
CID 139447207
11-[4-(3-fluoranthen-8-ylphenyl)cyclohexa-2,4-dien-1-yl]-8-(9-phenylcarbazol-3-yl)benzo[a]carbazole
CID 145210834
2-[3-(4-carbazol-9-ylcyclohexa-1,5-dien-1-yl)-4-cyanocyclohexa-2,4-dien-1-yl]-3-(carbazol-9-ylmethyl)benzonitrile
CID 155085825
9-(4-cyanocyclohexa-2,4-dien-1-yl)-8-[2-[9-(2-cyanophenyl)carbazol-2-yl]phenyl]carbazole-3-carbonitrile
CID 146182087
9-[4-[4-(4,5,6-triphenyl-1,4-dihydropyrimidin-2-yl)phenyl]cyclohexa-2,4-dien-1-yl]pyrido[3,4-b]indole
CID 139525708
5-(2-carbazol-9-ylphenyl)-4-[3-(3-cyano-3,4-dihydrocarbazol-9-yl)phenyl]benzene-1,3-dicarbonitrile
CID 163895888

Frequently Asked Questions

What is the IUPAC name of (3E)-1-[2-[3-(4-carbazol-9-ylcyclohexa-1,5-dien-1-yl)phenyl]-5-cyanocyclohexa-1,3-dien-1-yl]-7-sulfanylidene-5,6-dihydro-2H-1-benzazonine-3,9-dicarbonitrile?
The IUPAC name of (3E)-1-[2-[3-(4-carbazol-9-ylcyclohexa-1,5-dien-1-yl)phenyl]-5-cyanocyclohexa-1,3-dien-1-yl]-7-sulfanylidene-5,6-dihydro-2H-1-benzazonine-3,9-dicarbonitrile (CID 155086148) is (3E)-1-[2-[3-(4-carbazol-9-ylcyclohexa-1,5-dien-1-yl)phenyl]-5-cyanocyclohexa-1,3-dien-1-yl]-7-sulfanylidene-5,6-dihydro-2H-1-benzazonine-3,9-dicarbonitrile.
What is the SMILES notation for (3E)-1-[2-[3-(4-carbazol-9-ylcyclohexa-1,5-dien-1-yl)phenyl]-5-cyanocyclohexa-1,3-dien-1-yl]-7-sulfanylidene-5,6-dihydro-2H-1-benzazonine-3,9-dicarbonitrile?
The canonical SMILES for (3E)-1-[2-[3-(4-carbazol-9-ylcyclohexa-1,5-dien-1-yl)phenyl]-5-cyanocyclohexa-1,3-dien-1-yl]-7-sulfanylidene-5,6-dihydro-2H-1-benzazonine-3,9-dicarbonitrile is N#C/C1=C/CCC(=S)c2cc(C#N)ccc2N(C2=C(c3cccc(C4=CCC(n5c6ccccc6c6ccccc65)C=C4)c3)C=CC(C#N)C2)C1.
What is the InChIKey of (3E)-1-[2-[3-(4-carbazol-9-ylcyclohexa-1,5-dien-1-yl)phenyl]-5-cyanocyclohexa-1,3-dien-1-yl]-7-sulfanylidene-5,6-dihydro-2H-1-benzazonine-3,9-dicarbonitrile?
The InChIKey is IOAFOTJRKDYDKK-YWHDFPIWSA-N. The full InChI is InChI=1S/C45H33N5S/c46-26-30-16-22-41-40(23-30)45(51)14-5-7-32(28-48)29-49(41)44-24-31(27-47)15-21-37(44)35-9-6-8-34(25-35)33-17-19-36(20-18-33)50-42-12-3-1-10-38(42)39-11-2-4-13-43(39)50/h1-4,6-13,15-19,21-23,25,31,36H,5,14,20,24,29H2/b32-7-.
What are the key properties of (3E)-1-[2-[3-(4-carbazol-9-ylcyclohexa-1,5-dien-1-yl)phenyl]-5-cyanocyclohexa-1,3-dien-1-yl]-7-sulfanylidene-5,6-dihydro-2H-1-benzazonine-3,9-dicarbonitrile?
(3E)-1-[2-[3-(4-carbazol-9-ylcyclohexa-1,5-dien-1-yl)phenyl]-5-cyanocyclohexa-1,3-dien-1-yl]-7-sulfanylidene-5,6-dihydro-2H-1-benzazonine-3,9-dicarbonitrile has a molecular weight of 675.86 g/mol, XLogP of 10.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-[2-[3-(4-carbazol-9-ylcyclohexa-1,5-dien-1-yl)phenyl]-5-cyanocyclohexa-1,3-dien-1-yl]-7-sulfanylidene-5,6-dihydro-2H-1-benzazonine-3,9-dicarbonitrile is sourced from PubChem (CID 155086148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).