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

C38H25N3S — CID 130180366

IUPAC12-[3-(2-phenyl-1,2-dihydroquinazolin-4-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole
SMILESc1ccc(C2N=C(c3cccc(-n4c5ccccc5c5ccc6sc7ccccc7c6c54)c3)c3ccccc3N2)cc1
InChIInChI=1S/C38H25N3S/c1-2-11-24(12-3-1)38-39-31-18-7-4-16-29(31)36(40-38)25-13-10-14-26(23-25)41-32-19-8-5-15-27(32)28-21-22-34-35(37(28)41)30-17-6-9-20-33(30)42-34/h1-23,38-39H
InChIKeyWNEAGDBKPBQCIE-UHFFFAOYSA-N
MW555.71 g/mol
LogP10.11
Rot. Bonds3

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

12-[3-(2-phenyl-1,2-dihydroquinazolin-4-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole (PubChem CID 130180366) has the molecular formula C38H25N3S and a molecular weight of 555.71 g/mol. Its IUPAC name is 12-[3-(2-phenyl-1,2-dihydroquinazolin-4-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole.

Molecular Properties

Compound Name12-[3-(2-phenyl-1,2-dihydroquinazolin-4-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole
PubChem CID130180366
Molecular FormulaC38H25N3S
Molecular Weight555.71 g/mol
Exact Mass555.18
IUPAC Name12-[3-(2-phenyl-1,2-dihydroquinazolin-4-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole
SMILESc1ccc(C2N=C(c3cccc(-n4c5ccccc5c5ccc6sc7ccccc7c6c54)c3)c3ccccc3N2)cc1
InChIInChI=1S/C38H25N3S/c1-2-11-24(12-3-1)38-39-31-18-7-4-16-29(31)36(40-38)25-13-10-14-26(23-25)41-32-19-8-5-15-27(32)28-21-22-34-35(37(28)41)30-17-6-9-20-33(30)42-34/h1-23,38-39H
InChIKeyWNEAGDBKPBQCIE-UHFFFAOYSA-N
XLogP10.11
TPSA29.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.71
LogP ≤ 510.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

12-[3-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 167192716
12-[3-(4-dibenzothiophen-3-yl-1,2-dihydroquinazolin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 118535684
12-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 164960183
2-dibenzothiophen-2-yl-12-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 163940278
12-[4-(3-carbazol-9-ylphenyl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 167192765
7-phenyl-5-[3-(4-phenyl-1,2-dihydroquinazolin-2-yl)phenyl]indolo[2,3-b]carbazole
CID 163618341
12-[3-[2,6-bis[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 126630823
2-[3-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)-5-(2-phenylphenyl)-2-pyridinyl]-12-phenyl-[1]benzothiolo[3,2-a]carbazole
CID 165077477
12-[3-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 130334120
5-[4-[4-(4-phenylphenyl)-1,2-dihydroquinazolin-2-yl]phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 139307553
12-(2,6-diphenyl-1,2-dihydropyridin-4-yl)-2-(9-phenylcarbazol-1-yl)-[1]benzothiolo[3,2-a]carbazole
CID 163492773
1-dibenzothiophen-1-yl-9-phenylcarbazole
CID 137466628

Frequently Asked Questions

What is the IUPAC name of 12-[3-(2-phenyl-1,2-dihydroquinazolin-4-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole?
The IUPAC name of 12-[3-(2-phenyl-1,2-dihydroquinazolin-4-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole (CID 130180366) is 12-[3-(2-phenyl-1,2-dihydroquinazolin-4-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole.
What is the SMILES notation for 12-[3-(2-phenyl-1,2-dihydroquinazolin-4-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole?
The canonical SMILES for 12-[3-(2-phenyl-1,2-dihydroquinazolin-4-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole is c1ccc(C2N=C(c3cccc(-n4c5ccccc5c5ccc6sc7ccccc7c6c54)c3)c3ccccc3N2)cc1.
What is the InChIKey of 12-[3-(2-phenyl-1,2-dihydroquinazolin-4-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole?
The InChIKey is WNEAGDBKPBQCIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H25N3S/c1-2-11-24(12-3-1)38-39-31-18-7-4-16-29(31)36(40-38)25-13-10-14-26(23-25)41-32-19-8-5-15-27(32)28-21-22-34-35(37(28)41)30-17-6-9-20-33(30)42-34/h1-23,38-39H.
What are the key properties of 12-[3-(2-phenyl-1,2-dihydroquinazolin-4-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole?
12-[3-(2-phenyl-1,2-dihydroquinazolin-4-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole has a molecular weight of 555.71 g/mol, XLogP of 10.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[3-(2-phenyl-1,2-dihydroquinazolin-4-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole is sourced from PubChem (CID 130180366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).