12-[4-(4-cyclohexa-1,5-dien-1-yl-1,2-dihydroquinazolin-2-yl)phenyl]-3-phenyl-[1]benzothiolo[2,3-a]carbazole

C44H31N3S — CID 163633492

IUPAC12-[4-(4-cyclohexa-1,5-dien-1-yl-1,2-dihydroquinazolin-2-yl)phenyl]-3-phenyl-[1]benzothiolo[2,3-a]carbazole
SMILESC1=CC(C2=NC(c3ccc(-n4c5ccc(-c6ccccc6)cc5c5ccc6c7ccccc7sc6c54)cc3)Nc3ccccc32)=CCC1
InChIInChI=1S/C44H31N3S/c1-3-11-28(12-4-1)31-21-26-39-37(27-31)34-24-25-35-33-15-8-10-18-40(33)48-43(35)42(34)47(39)32-22-19-30(20-23-32)44-45-38-17-9-7-16-36(38)41(46-44)29-13-5-2-6-14-29/h1,3-5,7-27,44-45H,2,6H2
InChIKeyHYCJIJCJYKMDBJ-UHFFFAOYSA-N
MW633.82 g/mol
LogP12.01
Rot. Bonds4

About 12-[4-(4-cyclohexa-1,5-dien-1-yl-1,2-dihydroquinazolin-2-yl)phenyl]-3-phenyl-[1]benzothiolo[2,3-a]carbazole

12-[4-(4-cyclohexa-1,5-dien-1-yl-1,2-dihydroquinazolin-2-yl)phenyl]-3-phenyl-[1]benzothiolo[2,3-a]carbazole (PubChem CID 163633492) has the molecular formula C44H31N3S and a molecular weight of 633.82 g/mol. Its IUPAC name is 12-[4-(4-cyclohexa-1,5-dien-1-yl-1,2-dihydroquinazolin-2-yl)phenyl]-3-phenyl-[1]benzothiolo[2,3-a]carbazole.

Molecular Properties

Compound Name12-[4-(4-cyclohexa-1,5-dien-1-yl-1,2-dihydroquinazolin-2-yl)phenyl]-3-phenyl-[1]benzothiolo[2,3-a]carbazole
PubChem CID163633492
Molecular FormulaC44H31N3S
Molecular Weight633.82 g/mol
Exact Mass633.22
IUPAC Name12-[4-(4-cyclohexa-1,5-dien-1-yl-1,2-dihydroquinazolin-2-yl)phenyl]-3-phenyl-[1]benzothiolo[2,3-a]carbazole
SMILESC1=CC(C2=NC(c3ccc(-n4c5ccc(-c6ccccc6)cc5c5ccc6c7ccccc7sc6c54)cc3)Nc3ccccc32)=CCC1
InChIInChI=1S/C44H31N3S/c1-3-11-28(12-4-1)31-21-26-39-37(27-31)34-24-25-35-33-15-8-10-18-40(33)48-43(35)42(34)47(39)32-22-19-30(20-23-32)44-45-38-17-9-7-16-36(38)41(46-44)29-13-5-2-6-14-29/h1,3-5,7-27,44-45H,2,6H2
InChIKeyHYCJIJCJYKMDBJ-UHFFFAOYSA-N
XLogP12.01
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 ≤ 512.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[4-[4-(4-phenylphenyl)-1,2-dihydroquinazolin-2-yl]phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 139307553
12-[3-(6-cyclohexa-1,5-dien-1-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl)-1,2-dihydropyridin-6-yl]-2-phenyl-[1]benzothiolo[2,3-a]carbazole
CID 137067047
12-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 90050986
3-[3-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-5-dibenzothiophen-4-ylphenyl]-9-phenylcarbazole;ethane
CID 145094277
3-(6-cyclohexa-1,5-dien-1-yldibenzothiophen-4-yl)-9-[4-(9,10-diphenylanthracen-2-yl)phenyl]carbazole
CID 87157526
15-phenyl-11-[4-(4-phenyl-1,2-dihydroquinolin-2-yl)phenyl]-18-thia-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene
CID 144969868
12-[3-(2-phenyl-1,2-dihydroquinazolin-4-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 130180366
2-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-9-(4-dibenzothiophen-4-ylphenyl)carbazole
CID 122591922
9-[4-[6-(3-cyclohexa-1,5-dien-1-ylphenyl)-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl]phenyl]-3-(6,7-dihydrodibenzothiophen-4-yl)carbazole
CID 137215423
1-dibenzothiophen-4-yl-9-[4-(9-phenylcarbazol-3-yl)phenyl]carbazole
CID 121323828
12-naphthalen-2-yl-3-[9-(4-phenylphenyl)carbazol-3-yl]-[1]benzothiolo[2,3-a]carbazole
CID 157242347
18-[4-(4-phenyl-1,2-dihydrophenanthro[9,10-d]pyrimidin-2-yl)phenyl]-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene
CID 145373913

Frequently Asked Questions

What is the IUPAC name of 12-[4-(4-cyclohexa-1,5-dien-1-yl-1,2-dihydroquinazolin-2-yl)phenyl]-3-phenyl-[1]benzothiolo[2,3-a]carbazole?
The IUPAC name of 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) is 12-[4-(4-cyclohexa-1,5-dien-1-yl-1,2-dihydroquinazolin-2-yl)phenyl]-3-phenyl-[1]benzothiolo[2,3-a]carbazole.
What is the SMILES notation for 12-[4-(4-cyclohexa-1,5-dien-1-yl-1,2-dihydroquinazolin-2-yl)phenyl]-3-phenyl-[1]benzothiolo[2,3-a]carbazole?
The canonical SMILES for 12-[4-(4-cyclohexa-1,5-dien-1-yl-1,2-dihydroquinazolin-2-yl)phenyl]-3-phenyl-[1]benzothiolo[2,3-a]carbazole is C1=CC(C2=NC(c3ccc(-n4c5ccc(-c6ccccc6)cc5c5ccc6c7ccccc7sc6c54)cc3)Nc3ccccc32)=CCC1.
What is the InChIKey of 12-[4-(4-cyclohexa-1,5-dien-1-yl-1,2-dihydroquinazolin-2-yl)phenyl]-3-phenyl-[1]benzothiolo[2,3-a]carbazole?
The InChIKey is HYCJIJCJYKMDBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H31N3S/c1-3-11-28(12-4-1)31-21-26-39-37(27-31)34-24-25-35-33-15-8-10-18-40(33)48-43(35)42(34)47(39)32-22-19-30(20-23-32)44-45-38-17-9-7-16-36(38)41(46-44)29-13-5-2-6-14-29/h1,3-5,7-27,44-45H,2,6H2.
What are the key properties of 12-[4-(4-cyclohexa-1,5-dien-1-yl-1,2-dihydroquinazolin-2-yl)phenyl]-3-phenyl-[1]benzothiolo[2,3-a]carbazole?
12-[4-(4-cyclohexa-1,5-dien-1-yl-1,2-dihydroquinazolin-2-yl)phenyl]-3-phenyl-[1]benzothiolo[2,3-a]carbazole has a molecular weight of 633.82 g/mol, XLogP of 12.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-(4-cyclohexa-1,5-dien-1-yl-1,2-dihydroquinazolin-2-yl)phenyl]-3-phenyl-[1]benzothiolo[2,3-a]carbazole is sourced from PubChem (CID 163633492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).