3-[9-[(2E)-2-[(Z)-but-2-enylidene]-3-methylidene-1-benzothiophen-7-yl]carbazol-3-yl]-9-phenylcarbazole

C43H30N2S — CID 154990133

IUPAC3-[9-[(2E)-2-[(Z)-but-2-enylidene]-3-methylidene-1-benzothiophen-7-yl]carbazol-3-yl]-9-phenylcarbazole
SMILESC=c1/c(=C\C=C/C)sc2c(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc43)cccc12
InChIInChI=1S/C43H30N2S/c1-3-4-21-42-28(2)32-17-12-20-41(43(32)46-42)45-38-19-11-9-16-34(38)36-27-30(23-25-40(36)45)29-22-24-39-35(26-29)33-15-8-10-18-37(33)44(39)31-13-6-5-7-14-31/h3-27H,2H2,1H3/b4-3-,42-21+
InChIKeyMVBSBLVBAFRNIX-RYQTYPRSSA-N
MW606.79 g/mol
LogP10.53
Rot. Bonds4

About 3-[9-[(2E)-2-[(Z)-but-2-enylidene]-3-methylidene-1-benzothiophen-7-yl]carbazol-3-yl]-9-phenylcarbazole

3-[9-[(2E)-2-[(Z)-but-2-enylidene]-3-methylidene-1-benzothiophen-7-yl]carbazol-3-yl]-9-phenylcarbazole (PubChem CID 154990133) has the molecular formula C43H30N2S and a molecular weight of 606.79 g/mol. Its IUPAC name is 3-[9-[(2E)-2-[(Z)-but-2-enylidene]-3-methylidene-1-benzothiophen-7-yl]carbazol-3-yl]-9-phenylcarbazole.

Molecular Properties

Compound Name3-[9-[(2E)-2-[(Z)-but-2-enylidene]-3-methylidene-1-benzothiophen-7-yl]carbazol-3-yl]-9-phenylcarbazole
PubChem CID154990133
Molecular FormulaC43H30N2S
Molecular Weight606.79 g/mol
Exact Mass606.21
IUPAC Name3-[9-[(2E)-2-[(Z)-but-2-enylidene]-3-methylidene-1-benzothiophen-7-yl]carbazol-3-yl]-9-phenylcarbazole
SMILESC=c1/c(=C\C=C/C)sc2c(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc43)cccc12
InChIInChI=1S/C43H30N2S/c1-3-4-21-42-28(2)32-17-12-20-41(43(32)46-42)45-38-19-11-9-16-34(38)36-27-30(23-25-40(36)45)29-22-24-39-35(26-29)33-15-8-10-18-37(33)44(39)31-13-6-5-7-14-31/h3-27H,2H2,1H3/b4-3-,42-21+
InChIKeyMVBSBLVBAFRNIX-RYQTYPRSSA-N
XLogP10.53
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.79
LogP ≤ 510.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3,6-bis(9-phenylcarbazol-3-yl)-9-(6-phenyldibenzothiophen-4-yl)carbazole
CID 88594595
3-(9-dibenzothiophen-4-ylcarbazol-2-yl)-9-phenylcarbazole
CID 70658946
5-dibenzothiophen-4-yl-2-(9-phenylcarbazol-3-yl)benzo[b]carbazole
CID 167243841
(3Z)-penta-1,3-diene;3-(9-phenylcarbazol-3-yl)-9-[2-(3-phenylphenyl)phenyl]carbazole
CID 142314955
3-(9-dibenzothiophen-4-ylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole
CID 118014170
3,9-bis(9-dibenzothiophen-2-ylcarbazol-3-yl)carbazole;3-(9-dibenzothiophen-4-ylcarbazol-3-yl)-9-(9-phenylcarbazol-3-yl)carbazole
CID 159421498
9-methyl-3,6-bis(9-phenylcarbazol-3-yl)carbazole;(3Z)-penta-1,3-diene
CID 144919850
3-[9-(9-phenyldibenzothiophen-4-yl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole
CID 174245078
3-[9-(3-ethylidene-2-methylidene-1-benzofuran-7-yl)carbazol-3-yl]-9-phenylcarbazole
CID 123494702
3-[2,6-bis(9-phenylcarbazol-3-yl)dibenzothiophen-4-yl]-9-phenylcarbazole
CID 58099686
2,9-bis(9-phenylcarbazol-3-yl)carbazole;3-[9-(4-carbazol-9-ylphenyl)carbazol-2-yl]-9-phenylcarbazole;3-(9-dibenzothiophen-2-ylcarbazol-2-yl)-9-phenylcarbazole;3-(9-dibenzothiophen-4-ylcarbazol-2-yl)-9-phenylcarbazole
CID 158637299
3-[4-(9-dibenzothiophen-1-ylcarbazol-3-yl)phenyl]-9-phenylcarbazole
CID 118148116

Frequently Asked Questions

What is the IUPAC name of 3-[9-[(2E)-2-[(Z)-but-2-enylidene]-3-methylidene-1-benzothiophen-7-yl]carbazol-3-yl]-9-phenylcarbazole?
The IUPAC name of 3-[9-[(2E)-2-[(Z)-but-2-enylidene]-3-methylidene-1-benzothiophen-7-yl]carbazol-3-yl]-9-phenylcarbazole (CID 154990133) is 3-[9-[(2E)-2-[(Z)-but-2-enylidene]-3-methylidene-1-benzothiophen-7-yl]carbazol-3-yl]-9-phenylcarbazole.
What is the SMILES notation for 3-[9-[(2E)-2-[(Z)-but-2-enylidene]-3-methylidene-1-benzothiophen-7-yl]carbazol-3-yl]-9-phenylcarbazole?
The canonical SMILES for 3-[9-[(2E)-2-[(Z)-but-2-enylidene]-3-methylidene-1-benzothiophen-7-yl]carbazol-3-yl]-9-phenylcarbazole is C=c1/c(=C\C=C/C)sc2c(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc43)cccc12.
What is the InChIKey of 3-[9-[(2E)-2-[(Z)-but-2-enylidene]-3-methylidene-1-benzothiophen-7-yl]carbazol-3-yl]-9-phenylcarbazole?
The InChIKey is MVBSBLVBAFRNIX-RYQTYPRSSA-N. The full InChI is InChI=1S/C43H30N2S/c1-3-4-21-42-28(2)32-17-12-20-41(43(32)46-42)45-38-19-11-9-16-34(38)36-27-30(23-25-40(36)45)29-22-24-39-35(26-29)33-15-8-10-18-37(33)44(39)31-13-6-5-7-14-31/h3-27H,2H2,1H3/b4-3-,42-21+.
What are the key properties of 3-[9-[(2E)-2-[(Z)-but-2-enylidene]-3-methylidene-1-benzothiophen-7-yl]carbazol-3-yl]-9-phenylcarbazole?
3-[9-[(2E)-2-[(Z)-but-2-enylidene]-3-methylidene-1-benzothiophen-7-yl]carbazol-3-yl]-9-phenylcarbazole has a molecular weight of 606.79 g/mol, XLogP of 10.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[(2E)-2-[(Z)-but-2-enylidene]-3-methylidene-1-benzothiophen-7-yl]carbazol-3-yl]-9-phenylcarbazole is sourced from PubChem (CID 154990133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).