3-phenyl-12-[3-(4-phenyl-1,2-dihydroquinazolin-2-yl)phenyl]-6b,7-dihydro-[1]benzothiolo[2,3-a]carbazole

C44H31N3S — CID 144956850

IUPAC3-phenyl-12-[3-(4-phenyl-1,2-dihydroquinazolin-2-yl)phenyl]-6b,7-dihydro-[1]benzothiolo[2,3-a]carbazole
SMILESC1=CCC2C(=C1)Sc1c2ccc2c3cc(-c4ccccc4)ccc3n(-c3cccc(C4N=C(c5ccccc5)c5ccccc5N4)c3)c12
InChIInChI=1S/C44H31N3S/c1-3-12-28(13-4-1)30-22-25-39-37(27-30)34-23-24-35-33-18-8-10-21-40(33)48-43(35)42(34)47(39)32-17-11-16-31(26-32)44-45-38-20-9-7-19-36(38)41(46-44)29-14-5-2-6-15-29/h1-17,19-27,33,44-45H,18H2
InChIKeyXBRPVXQZJAVBIF-UHFFFAOYSA-N
MW633.82 g/mol
LogP11.45
Rot. Bonds4

About 3-phenyl-12-[3-(4-phenyl-1,2-dihydroquinazolin-2-yl)phenyl]-6b,7-dihydro-[1]benzothiolo[2,3-a]carbazole

3-phenyl-12-[3-(4-phenyl-1,2-dihydroquinazolin-2-yl)phenyl]-6b,7-dihydro-[1]benzothiolo[2,3-a]carbazole (PubChem CID 144956850) has the molecular formula C44H31N3S and a molecular weight of 633.82 g/mol. Its IUPAC name is 3-phenyl-12-[3-(4-phenyl-1,2-dihydroquinazolin-2-yl)phenyl]-6b,7-dihydro-[1]benzothiolo[2,3-a]carbazole.

Molecular Properties

Compound Name3-phenyl-12-[3-(4-phenyl-1,2-dihydroquinazolin-2-yl)phenyl]-6b,7-dihydro-[1]benzothiolo[2,3-a]carbazole
PubChem CID144956850
Molecular FormulaC44H31N3S
Molecular Weight633.82 g/mol
Exact Mass633.22
IUPAC Name3-phenyl-12-[3-(4-phenyl-1,2-dihydroquinazolin-2-yl)phenyl]-6b,7-dihydro-[1]benzothiolo[2,3-a]carbazole
SMILESC1=CCC2C(=C1)Sc1c2ccc2c3cc(-c4ccccc4)ccc3n(-c3cccc(C4N=C(c5ccccc5)c5ccccc5N4)c3)c12
InChIInChI=1S/C44H31N3S/c1-3-12-28(13-4-1)30-22-25-39-37(27-30)34-23-24-35-33-18-8-10-21-40(33)48-43(35)42(34)47(39)32-17-11-16-31(26-32)44-45-38-20-9-7-19-36(38)41(46-44)29-14-5-2-6-15-29/h1-17,19-27,33,44-45H,18H2
InChIKeyXBRPVXQZJAVBIF-UHFFFAOYSA-N
XLogP11.45
TPSA29.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.82
LogP ≤ 511.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-phenyl-12-[3-(4-phenyl-1,2-dihydroquinazolin-2-yl)phenyl]-6b,7-dihydro-[1]benzothiolo[2,3-a]carbazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-phenyl-5-[3-(4-phenyl-1,2-dihydroquinazolin-2-yl)phenyl]indolo[2,3-b]carbazole
CID 163618341
11-[3-[4-(9,9a-dihydrodibenzothiophen-4-yl)phenyl]phenyl]-7-methyl-5-phenyl-7,8-dihydroindolo[3,2-b]carbazole
CID 170277038
12-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)-3,8,11-triphenylindolo[2,3-a]carbazole
CID 137245677
12-[3-(2-phenyl-1,2-dihydroquinazolin-4-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 130180366
12-[4-(4-cyclohexa-1,5-dien-1-yl-1,2-dihydroquinazolin-2-yl)phenyl]-3-phenyl-[1]benzothiolo[2,3-a]carbazole
CID 163633492
12-phenyl-16-[3-(4-phenyl-1,2,5,6-tetrahydroquinazolin-2-yl)phenyl]-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
CID 134604207
2-[3-(9,9-dimethylthioxanthen-4-yl)phenyl]-4-(4-phenylphenyl)-1,2-dihydroquinazoline
CID 166908729
3-[9-[4-(2-dibenzofuran-4-yl-1,2-dihydroquinazolin-4-yl)phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 139307181
9-[3-(4,6-diphenyl-1,2-dihydro-1,3,5-triazin-2-yl)phenyl]-3-[3-(3-triphenylen-2-ylphenyl)phenyl]carbazole
CID 137208682
2-phenyl-9-[9-(4-phenyl-1,2-dihydroquinazolin-2-yl)dibenzofuran-4-yl]carbazole
CID 146337811
9-[3-(6-cyclohexa-2,4-dien-1-yl-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]-3-dibenzofuran-4-yl-6-phenylcarbazole
CID 145067647
3-[4-[9-(3-cyclohexa-2,4-dien-1-ylphenyl)carbazol-3-yl]phenyl]-9-(3-phenylphenyl)carbazole
CID 145055677

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-12-[3-(4-phenyl-1,2-dihydroquinazolin-2-yl)phenyl]-6b,7-dihydro-[1]benzothiolo[2,3-a]carbazole?
The IUPAC name of 3-phenyl-12-[3-(4-phenyl-1,2-dihydroquinazolin-2-yl)phenyl]-6b,7-dihydro-[1]benzothiolo[2,3-a]carbazole (CID 144956850) is 3-phenyl-12-[3-(4-phenyl-1,2-dihydroquinazolin-2-yl)phenyl]-6b,7-dihydro-[1]benzothiolo[2,3-a]carbazole.
What is the SMILES notation for 3-phenyl-12-[3-(4-phenyl-1,2-dihydroquinazolin-2-yl)phenyl]-6b,7-dihydro-[1]benzothiolo[2,3-a]carbazole?
The canonical SMILES for 3-phenyl-12-[3-(4-phenyl-1,2-dihydroquinazolin-2-yl)phenyl]-6b,7-dihydro-[1]benzothiolo[2,3-a]carbazole is C1=CCC2C(=C1)Sc1c2ccc2c3cc(-c4ccccc4)ccc3n(-c3cccc(C4N=C(c5ccccc5)c5ccccc5N4)c3)c12.
What is the InChIKey of 3-phenyl-12-[3-(4-phenyl-1,2-dihydroquinazolin-2-yl)phenyl]-6b,7-dihydro-[1]benzothiolo[2,3-a]carbazole?
The InChIKey is XBRPVXQZJAVBIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H31N3S/c1-3-12-28(13-4-1)30-22-25-39-37(27-30)34-23-24-35-33-18-8-10-21-40(33)48-43(35)42(34)47(39)32-17-11-16-31(26-32)44-45-38-20-9-7-19-36(38)41(46-44)29-14-5-2-6-15-29/h1-17,19-27,33,44-45H,18H2.
What are the key properties of 3-phenyl-12-[3-(4-phenyl-1,2-dihydroquinazolin-2-yl)phenyl]-6b,7-dihydro-[1]benzothiolo[2,3-a]carbazole?
3-phenyl-12-[3-(4-phenyl-1,2-dihydroquinazolin-2-yl)phenyl]-6b,7-dihydro-[1]benzothiolo[2,3-a]carbazole has a molecular weight of 633.82 g/mol, XLogP of 11.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-12-[3-(4-phenyl-1,2-dihydroquinazolin-2-yl)phenyl]-6b,7-dihydro-[1]benzothiolo[2,3-a]carbazole is sourced from PubChem (CID 144956850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).