2-[2-ethenyl-3-[(Z)-prop-1-enyl]-6,7-dihydro-1-benzothiophen-5-yl]-9-(3-triphenylen-2-ylphenyl)carbazole

C49H35NS — CID 144907163

IUPAC2-[2-ethenyl-3-[(Z)-prop-1-enyl]-6,7-dihydro-1-benzothiophen-5-yl]-9-(3-triphenylen-2-ylphenyl)carbazole
SMILESC=Cc1sc2c(c1/C=C\C)C=C(c1ccc3c4ccccc4n(-c4cccc(-c5ccc6c7ccccc7c7ccccc7c6c5)c4)c3c1)CC2
InChIInChI=1S/C49H35NS/c1-3-12-43-45-29-33(23-26-49(45)51-48(43)4-2)34-22-25-42-41-19-9-10-20-46(41)50(47(42)30-34)35-14-11-13-31(27-35)32-21-24-40-38-17-6-5-15-36(38)37-16-7-8-18-39(37)44(40)28-32/h3-22,24-25,27-30H,2,23,26H2,1H3/b12-3-
InChIKeyZIESEOWLOBDBDH-BASWHVEKSA-N
MW669.89 g/mol
LogP14.13
Rot. Bonds5

About 2-[2-ethenyl-3-[(Z)-prop-1-enyl]-6,7-dihydro-1-benzothiophen-5-yl]-9-(3-triphenylen-2-ylphenyl)carbazole

2-[2-ethenyl-3-[(Z)-prop-1-enyl]-6,7-dihydro-1-benzothiophen-5-yl]-9-(3-triphenylen-2-ylphenyl)carbazole (PubChem CID 144907163) has the molecular formula C49H35NS and a molecular weight of 669.89 g/mol. Its IUPAC name is 2-[2-ethenyl-3-[(Z)-prop-1-enyl]-6,7-dihydro-1-benzothiophen-5-yl]-9-(3-triphenylen-2-ylphenyl)carbazole.

Molecular Properties

Compound Name2-[2-ethenyl-3-[(Z)-prop-1-enyl]-6,7-dihydro-1-benzothiophen-5-yl]-9-(3-triphenylen-2-ylphenyl)carbazole
PubChem CID144907163
Molecular FormulaC49H35NS
Molecular Weight669.89 g/mol
Exact Mass669.25
IUPAC Name2-[2-ethenyl-3-[(Z)-prop-1-enyl]-6,7-dihydro-1-benzothiophen-5-yl]-9-(3-triphenylen-2-ylphenyl)carbazole
SMILESC=Cc1sc2c(c1/C=C\C)C=C(c1ccc3c4ccccc4n(-c4cccc(-c5ccc6c7ccccc7c7ccccc7c6c5)c4)c3c1)CC2
InChIInChI=1S/C49H35NS/c1-3-12-43-45-29-33(23-26-49(45)51-48(43)4-2)34-22-25-42-41-19-9-10-20-46(41)50(47(42)30-34)35-14-11-13-31(27-35)32-21-24-40-38-17-6-5-15-36(38)37-16-7-8-18-39(37)44(40)28-32/h3-22,24-25,27-30H,2,23,26H2,1H3/b12-3-
InChIKeyZIESEOWLOBDBDH-BASWHVEKSA-N
XLogP14.13
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.89
LogP ≤ 514.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dihydrodibenzofuran-2-yl)-9-(3-triphenylen-2-ylphenyl)carbazole;ethane
CID 144907467
9-[3-[3-[2-ethenyl-3-[(Z)-prop-1-enyl]indol-1-yl]phenyl]phenyl]carbazole
CID 89315996
9-(3-triphenylen-2-ylphenyl)carbazole
CID 88924379
3-carbazol-9-yl-9-[3-[3-(3-carbazol-9-ylphenyl)-5-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-5-yl]phenyl]-5-(3-dibenzothiophen-4-ylphenyl)phenyl]carbazole
CID 138481747
9-phenyl-2-(9-phenylcarbazol-3-yl)-7-(9-phenyl-1,2-dihydrocarbazol-3-yl)carbazole
CID 163966480
9-(3-phenylphenyl)-2-[4-[9-(3-phenylphenyl)carbazol-3-yl]phenyl]carbazole
CID 165386227
9-[3-(7-phenyltriphenylen-2-yl)phenyl]carbazole
CID 174278174
2-[4-(3,4-dihydrodibenzofuran-2-yl)phenyl]-9-(3-phenylphenyl)carbazole
CID 142352795
3,6-diphenyl-9-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]carbazole;3-phenyl-9-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]carbazole
CID 160984322
9-(3-phenylphenyl)-2-[4-[9-(3-phenylphenyl)carbazol-2-yl]phenyl]carbazole
CID 165386024
12-[4-[9-ethenyl-10-[(Z)-prop-1-enyl]phenanthren-2-yl]phenyl]-11-phenylindolo[2,3-a]carbazole
CID 144788021
2-(9-phenylcarbazol-3-yl)-9-(3-phenylphenyl)carbazole;3-(9-phenylcarbazol-2-yl)-9-(3-phenylphenyl)carbazole;3-(9-phenylcarbazol-2-yl)-9-(4-phenylphenyl)carbazole;9-(4-phenylphenyl)-2-[9-(4-phenylphenyl)carbazol-3-yl]carbazole
CID 162164191

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethenyl-3-[(Z)-prop-1-enyl]-6,7-dihydro-1-benzothiophen-5-yl]-9-(3-triphenylen-2-ylphenyl)carbazole?
The IUPAC name of 2-[2-ethenyl-3-[(Z)-prop-1-enyl]-6,7-dihydro-1-benzothiophen-5-yl]-9-(3-triphenylen-2-ylphenyl)carbazole (CID 144907163) is 2-[2-ethenyl-3-[(Z)-prop-1-enyl]-6,7-dihydro-1-benzothiophen-5-yl]-9-(3-triphenylen-2-ylphenyl)carbazole.
What is the SMILES notation for 2-[2-ethenyl-3-[(Z)-prop-1-enyl]-6,7-dihydro-1-benzothiophen-5-yl]-9-(3-triphenylen-2-ylphenyl)carbazole?
The canonical SMILES for 2-[2-ethenyl-3-[(Z)-prop-1-enyl]-6,7-dihydro-1-benzothiophen-5-yl]-9-(3-triphenylen-2-ylphenyl)carbazole is C=Cc1sc2c(c1/C=C\C)C=C(c1ccc3c4ccccc4n(-c4cccc(-c5ccc6c7ccccc7c7ccccc7c6c5)c4)c3c1)CC2.
What is the InChIKey of 2-[2-ethenyl-3-[(Z)-prop-1-enyl]-6,7-dihydro-1-benzothiophen-5-yl]-9-(3-triphenylen-2-ylphenyl)carbazole?
The InChIKey is ZIESEOWLOBDBDH-BASWHVEKSA-N. The full InChI is InChI=1S/C49H35NS/c1-3-12-43-45-29-33(23-26-49(45)51-48(43)4-2)34-22-25-42-41-19-9-10-20-46(41)50(47(42)30-34)35-14-11-13-31(27-35)32-21-24-40-38-17-6-5-15-36(38)37-16-7-8-18-39(37)44(40)28-32/h3-22,24-25,27-30H,2,23,26H2,1H3/b12-3-.
What are the key properties of 2-[2-ethenyl-3-[(Z)-prop-1-enyl]-6,7-dihydro-1-benzothiophen-5-yl]-9-(3-triphenylen-2-ylphenyl)carbazole?
2-[2-ethenyl-3-[(Z)-prop-1-enyl]-6,7-dihydro-1-benzothiophen-5-yl]-9-(3-triphenylen-2-ylphenyl)carbazole has a molecular weight of 669.89 g/mol, XLogP of 14.13, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethenyl-3-[(Z)-prop-1-enyl]-6,7-dihydro-1-benzothiophen-5-yl]-9-(3-triphenylen-2-ylphenyl)carbazole is sourced from PubChem (CID 144907163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).