5-(4-cyclohexa-1,3-dien-1-yl-3-methyl-6-phenyl-2,4-dihydro-1H-pyrimidin-2-yl)-[1]benzothiolo[3,2-c]carbazole

C35H29N3S — CID 126701043

IUPAC5-(4-cyclohexa-1,3-dien-1-yl-3-methyl-6-phenyl-2,4-dihydro-1H-pyrimidin-2-yl)-[1]benzothiolo[3,2-c]carbazole
SMILESCN1C(C2=CC=CCC2)C=C(c2ccccc2)NC1n1c2ccccc2c2c3sc4ccccc4c3ccc21
InChIInChI=1S/C35H29N3S/c1-37-31(24-14-6-3-7-15-24)22-28(23-12-4-2-5-13-23)36-35(37)38-29-18-10-8-17-27(29)33-30(38)21-20-26-25-16-9-11-19-32(25)39-34(26)33/h2-6,8-14,16-22,31,35-36H,7,15H2,1H3
InChIKeyTULZIAPHKMSUJZ-UHFFFAOYSA-N
MW523.71 g/mol
LogP8.84
Rot. Bonds3

About 5-(4-cyclohexa-1,3-dien-1-yl-3-methyl-6-phenyl-2,4-dihydro-1H-pyrimidin-2-yl)-[1]benzothiolo[3,2-c]carbazole

5-(4-cyclohexa-1,3-dien-1-yl-3-methyl-6-phenyl-2,4-dihydro-1H-pyrimidin-2-yl)-[1]benzothiolo[3,2-c]carbazole (PubChem CID 126701043) has the molecular formula C35H29N3S and a molecular weight of 523.71 g/mol. Its IUPAC name is 5-(4-cyclohexa-1,3-dien-1-yl-3-methyl-6-phenyl-2,4-dihydro-1H-pyrimidin-2-yl)-[1]benzothiolo[3,2-c]carbazole.

Molecular Properties

Compound Name5-(4-cyclohexa-1,3-dien-1-yl-3-methyl-6-phenyl-2,4-dihydro-1H-pyrimidin-2-yl)-[1]benzothiolo[3,2-c]carbazole
PubChem CID126701043
Molecular FormulaC35H29N3S
Molecular Weight523.71 g/mol
Exact Mass523.21
IUPAC Name5-(4-cyclohexa-1,3-dien-1-yl-3-methyl-6-phenyl-2,4-dihydro-1H-pyrimidin-2-yl)-[1]benzothiolo[3,2-c]carbazole
SMILESCN1C(C2=CC=CCC2)C=C(c2ccccc2)NC1n1c2ccccc2c2c3sc4ccccc4c3ccc21
InChIInChI=1S/C35H29N3S/c1-37-31(24-14-6-3-7-15-24)22-28(23-12-4-2-5-13-23)36-35(37)38-29-18-10-8-17-27(29)33-30(38)21-20-26-25-16-9-11-19-32(25)39-34(26)33/h2-6,8-14,16-22,31,35-36H,7,15H2,1H3
InChIKeyTULZIAPHKMSUJZ-UHFFFAOYSA-N
XLogP8.84
TPSA20.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.71
LogP ≤ 58.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-(4-cyclohexa-1,3-dien-1-yl-3-methyl-6-phenyl-2,4-dihydro-1H-pyrimidin-2-yl)-[1]benzothiolo[3,2-c]carbazole with MolForge

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Related Compounds

24-(1-methyl-4-phenyl-3,8a-dihydro-2H-quinazolin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
CID 130181347
5-methyl-2-phenyl-[1]benzothiolo[3,2-c]carbazole
CID 167224268
5-(3-methyl-4,6-diphenyl-4H-pyrimidin-2-yl)-[1]benzothiolo[3,2-c]carbazole
CID 118004827
5-(6-dibenzothiophen-4-yl-1,2-dihydropyrimidin-2-yl)-3-phenyl-[1]benzothiolo[3,2-c]carbazole
CID 90077216
5-(4-thiahexacyclo[13.7.1.02,14.03,11.05,10.019,23]tricosa-1(22),2(14),3(11),5,7,9,12,15(23),16,18-decaen-20-yl)-[1]benzothiolo[3,2-c]carbazole
CID 144751173
5-(4-cyclohexa-1,3-dien-1-ylquinazolin-2-yl)-3-(3-phenylcyclohexa-2,4-dien-1-yl)-[1]benzothiolo[3,2-c]carbazole
CID 67149622
5-(3-methyl-4,6-diphenyl-4H-pyrimidin-2-yl)-3-phenyl-[1]benzothiolo[3,2-c]carbazole
CID 121263645
9-[2-(5-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)dibenzothiophen-4-yl]-4-(2,6-diphenylpyrimidin-4-yl)carbazole
CID 139556072
3-dibenzothiophen-4-yl-9-[4-phenyl-6-(4-phenylphenyl)-1,2-dihydropyrimidin-2-yl]carbazole
CID 90051095
9-cyclohexa-1,3-dien-1-yl-3-(6-methyldibenzothiophen-3-yl)carbazole
CID 142364398
1-cyclohexyl-5-methyl-[1]benzothiolo[3,2-c]carbazole
CID 169027978
4-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)cyclohexa-1,5-dien-1-yl]-8-cyclohexa-1,5-dien-1-yl-4H-[1]benzofuro[3,2-d][1,3]oxazine
CID 163963214

Frequently Asked Questions

What is the IUPAC name of 5-(4-cyclohexa-1,3-dien-1-yl-3-methyl-6-phenyl-2,4-dihydro-1H-pyrimidin-2-yl)-[1]benzothiolo[3,2-c]carbazole?
The IUPAC name of 5-(4-cyclohexa-1,3-dien-1-yl-3-methyl-6-phenyl-2,4-dihydro-1H-pyrimidin-2-yl)-[1]benzothiolo[3,2-c]carbazole (CID 126701043) is 5-(4-cyclohexa-1,3-dien-1-yl-3-methyl-6-phenyl-2,4-dihydro-1H-pyrimidin-2-yl)-[1]benzothiolo[3,2-c]carbazole.
What is the SMILES notation for 5-(4-cyclohexa-1,3-dien-1-yl-3-methyl-6-phenyl-2,4-dihydro-1H-pyrimidin-2-yl)-[1]benzothiolo[3,2-c]carbazole?
The canonical SMILES for 5-(4-cyclohexa-1,3-dien-1-yl-3-methyl-6-phenyl-2,4-dihydro-1H-pyrimidin-2-yl)-[1]benzothiolo[3,2-c]carbazole is CN1C(C2=CC=CCC2)C=C(c2ccccc2)NC1n1c2ccccc2c2c3sc4ccccc4c3ccc21.
What is the InChIKey of 5-(4-cyclohexa-1,3-dien-1-yl-3-methyl-6-phenyl-2,4-dihydro-1H-pyrimidin-2-yl)-[1]benzothiolo[3,2-c]carbazole?
The InChIKey is TULZIAPHKMSUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29N3S/c1-37-31(24-14-6-3-7-15-24)22-28(23-12-4-2-5-13-23)36-35(37)38-29-18-10-8-17-27(29)33-30(38)21-20-26-25-16-9-11-19-32(25)39-34(26)33/h2-6,8-14,16-22,31,35-36H,7,15H2,1H3.
What are the key properties of 5-(4-cyclohexa-1,3-dien-1-yl-3-methyl-6-phenyl-2,4-dihydro-1H-pyrimidin-2-yl)-[1]benzothiolo[3,2-c]carbazole?
5-(4-cyclohexa-1,3-dien-1-yl-3-methyl-6-phenyl-2,4-dihydro-1H-pyrimidin-2-yl)-[1]benzothiolo[3,2-c]carbazole has a molecular weight of 523.71 g/mol, XLogP of 8.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-cyclohexa-1,3-dien-1-yl-3-methyl-6-phenyl-2,4-dihydro-1H-pyrimidin-2-yl)-[1]benzothiolo[3,2-c]carbazole is sourced from PubChem (CID 126701043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).