2-ethenyl-4-methyl-1-[(Z)-prop-1-enyl]benzene;4-methyl-3-(2-methylphenyl)-5-phenyl-[1]benzothiolo[3,2-c]carbazole

C44H37NS — CID 144705050

IUPAC2-ethenyl-4-methyl-1-[(Z)-prop-1-enyl]benzene;4-methyl-3-(2-methylphenyl)-5-phenyl-[1]benzothiolo[3,2-c]carbazole
SMILESC=Cc1cc(C)ccc1/C=C\C.Cc1ccccc1-c1ccc2c3c4sc5ccccc5c4ccc3n(-c3ccccc3)c2c1C
InChIInChI=1S/C32H23NS.C12H14/c1-20-10-6-7-13-23(20)24-16-17-27-30-28(33(31(27)21(24)2)22-11-4-3-5-12-22)19-18-26-25-14-8-9-15-29(25)34-32(26)30;1-4-6-12-8-7-10(3)9-11(12)5-2/h3-19H,1-2H3;4-9H,2H2,1,3H3/b;6-4-
InChIKeyNSJNDLDDHVRVLI-QQLTZMNSSA-N
MW611.85 g/mol
LogP13.11
Rot. Bonds4

About 2-ethenyl-4-methyl-1-[(Z)-prop-1-enyl]benzene;4-methyl-3-(2-methylphenyl)-5-phenyl-[1]benzothiolo[3,2-c]carbazole

2-ethenyl-4-methyl-1-[(Z)-prop-1-enyl]benzene;4-methyl-3-(2-methylphenyl)-5-phenyl-[1]benzothiolo[3,2-c]carbazole (PubChem CID 144705050) has the molecular formula C44H37NS and a molecular weight of 611.85 g/mol. Its IUPAC name is 2-ethenyl-4-methyl-1-[(Z)-prop-1-enyl]benzene;4-methyl-3-(2-methylphenyl)-5-phenyl-[1]benzothiolo[3,2-c]carbazole.

Molecular Properties

Compound Name2-ethenyl-4-methyl-1-[(Z)-prop-1-enyl]benzene;4-methyl-3-(2-methylphenyl)-5-phenyl-[1]benzothiolo[3,2-c]carbazole
PubChem CID144705050
Molecular FormulaC44H37NS
Molecular Weight611.85 g/mol
Exact Mass611.26
IUPAC Name2-ethenyl-4-methyl-1-[(Z)-prop-1-enyl]benzene;4-methyl-3-(2-methylphenyl)-5-phenyl-[1]benzothiolo[3,2-c]carbazole
SMILESC=Cc1cc(C)ccc1/C=C\C.Cc1ccccc1-c1ccc2c3c4sc5ccccc5c4ccc3n(-c3ccccc3)c2c1C
InChIInChI=1S/C32H23NS.C12H14/c1-20-10-6-7-13-23(20)24-16-17-27-30-28(33(31(27)21(24)2)22-11-4-3-5-12-22)19-18-26-25-14-8-9-15-29(25)34-32(26)30;1-4-6-12-8-7-10(3)9-11(12)5-2/h3-19H,1-2H3;4-9H,2H2,1,3H3/b;6-4-
InChIKeyNSJNDLDDHVRVLI-QQLTZMNSSA-N
XLogP13.11
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.85
LogP ≤ 513.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-ethenyl-4-methyl-1-[(Z)-prop-1-enyl]benzene;4-methyl-3-(2-methylphenyl)-5-phenyl-[1]benzothiolo[3,2-c]carbazole?
The IUPAC name of 2-ethenyl-4-methyl-1-[(Z)-prop-1-enyl]benzene;4-methyl-3-(2-methylphenyl)-5-phenyl-[1]benzothiolo[3,2-c]carbazole (CID 144705050) is 2-ethenyl-4-methyl-1-[(Z)-prop-1-enyl]benzene;4-methyl-3-(2-methylphenyl)-5-phenyl-[1]benzothiolo[3,2-c]carbazole.
What is the SMILES notation for 2-ethenyl-4-methyl-1-[(Z)-prop-1-enyl]benzene;4-methyl-3-(2-methylphenyl)-5-phenyl-[1]benzothiolo[3,2-c]carbazole?
The canonical SMILES for 2-ethenyl-4-methyl-1-[(Z)-prop-1-enyl]benzene;4-methyl-3-(2-methylphenyl)-5-phenyl-[1]benzothiolo[3,2-c]carbazole is C=Cc1cc(C)ccc1/C=C\C.Cc1ccccc1-c1ccc2c3c4sc5ccccc5c4ccc3n(-c3ccccc3)c2c1C.
What is the InChIKey of 2-ethenyl-4-methyl-1-[(Z)-prop-1-enyl]benzene;4-methyl-3-(2-methylphenyl)-5-phenyl-[1]benzothiolo[3,2-c]carbazole?
The InChIKey is NSJNDLDDHVRVLI-QQLTZMNSSA-N. The full InChI is InChI=1S/C32H23NS.C12H14/c1-20-10-6-7-13-23(20)24-16-17-27-30-28(33(31(27)21(24)2)22-11-4-3-5-12-22)19-18-26-25-14-8-9-15-29(25)34-32(26)30;1-4-6-12-8-7-10(3)9-11(12)5-2/h3-19H,1-2H3;4-9H,2H2,1,3H3/b;6-4-.
What are the key properties of 2-ethenyl-4-methyl-1-[(Z)-prop-1-enyl]benzene;4-methyl-3-(2-methylphenyl)-5-phenyl-[1]benzothiolo[3,2-c]carbazole?
2-ethenyl-4-methyl-1-[(Z)-prop-1-enyl]benzene;4-methyl-3-(2-methylphenyl)-5-phenyl-[1]benzothiolo[3,2-c]carbazole has a molecular weight of 611.85 g/mol, XLogP of 13.11, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-4-methyl-1-[(Z)-prop-1-enyl]benzene;4-methyl-3-(2-methylphenyl)-5-phenyl-[1]benzothiolo[3,2-c]carbazole is sourced from PubChem (CID 144705050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).