11-[4-[4-(3-isocyanophenyl)phenyl]quinazolin-2-yl]-[1]benzothiolo[3,2-b]carbazole

C39H22N4S — CID 159705158

IUPAC11-[4-[4-(3-isocyanophenyl)phenyl]quinazolin-2-yl]-[1]benzothiolo[3,2-b]carbazole
SMILES[C-]#[N+]c1cccc(-c2ccc(-c3nc(-n4c5ccccc5c5cc6sc7ccccc7c6cc54)nc4ccccc34)cc2)c1
InChIInChI=1S/C39H22N4S/c1-40-27-10-8-9-26(21-27)24-17-19-25(20-18-24)38-30-13-2-5-14-33(30)41-39(42-38)43-34-15-6-3-11-28(34)31-23-37-32(22-35(31)43)29-12-4-7-16-36(29)44-37/h2-23H
InChIKeyHFSIEUIFHDYQGT-UHFFFAOYSA-N
MW578.70 g/mol
LogP10.98
Rot. Bonds3

About 11-[4-[4-(3-isocyanophenyl)phenyl]quinazolin-2-yl]-[1]benzothiolo[3,2-b]carbazole

11-[4-[4-(3-isocyanophenyl)phenyl]quinazolin-2-yl]-[1]benzothiolo[3,2-b]carbazole (PubChem CID 159705158) has the molecular formula C39H22N4S and a molecular weight of 578.70 g/mol. Its IUPAC name is 11-[4-[4-(3-isocyanophenyl)phenyl]quinazolin-2-yl]-[1]benzothiolo[3,2-b]carbazole.

Molecular Properties

Compound Name11-[4-[4-(3-isocyanophenyl)phenyl]quinazolin-2-yl]-[1]benzothiolo[3,2-b]carbazole
PubChem CID159705158
Molecular FormulaC39H22N4S
Molecular Weight578.70 g/mol
Exact Mass578.16
IUPAC Name11-[4-[4-(3-isocyanophenyl)phenyl]quinazolin-2-yl]-[1]benzothiolo[3,2-b]carbazole
SMILES[C-]#[N+]c1cccc(-c2ccc(-c3nc(-n4c5ccccc5c5cc6sc7ccccc7c6cc54)nc4ccccc34)cc2)c1
InChIInChI=1S/C39H22N4S/c1-40-27-10-8-9-26(21-27)24-17-19-25(20-18-24)38-30-13-2-5-14-33(30)41-39(42-38)43-34-15-6-3-11-28(34)31-23-37-32(22-35(31)43)29-12-4-7-16-36(29)44-37/h2-23H
InChIKeyHFSIEUIFHDYQGT-UHFFFAOYSA-N
XLogP10.98
TPSA35.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.70
LogP ≤ 510.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

11-[4-[4-(4-isocyanophenyl)phenyl]quinazolin-2-yl]-[1]benzothiolo[3,2-b]carbazole
CID 140775884
11-[4-[4-(3-isocyanophenyl)phenyl]quinazolin-2-yl]-[1]benzofuro[3,2-b]carbazole;11-[4-[4-(4-isocyanophenyl)phenyl]quinazolin-2-yl]-[1]benzothiolo[3,2-b]carbazole;11-[4-(4-isocyanophenyl)quinazolin-2-yl]-[1]benzofuro[3,2-b]carbazole;11-[4-(4-isocyanophenyl)quinazolin-2-yl]-[1]benzothiolo[3,2-b]carbazole
CID 163808342
11-[4-(4-methylphenyl)quinazolin-2-yl]-[1]benzothiolo[3,2-b]carbazole
CID 147883885
7-(4-phenylquinazolin-2-yl)-[1]benzothiolo[2,3-b]carbazole
CID 129254561
3-(4-dibenzothiophen-2-ylphenyl)-9-[4-(3,5-diphenylphenyl)quinazolin-2-yl]carbazole
CID 118067250
15-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 126702033
1-[3-(3-dibenzothiophen-2-ylphenyl)phenyl]-6-phenyl-9-(4-phenylquinazolin-2-yl)carbazole
CID 142568323
1-(3-dibenzothiophen-2-ylphenyl)-6-phenyl-9-(4-phenylquinazolin-2-yl)carbazole
CID 142568439
4-[4-([1]benzothiolo[3,2-b]carbazol-11-yl)-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;11-[3-[4-(3-isocyanophenyl)quinazolin-2-yl]phenyl]-[1]benzofuro[3,2-b]carbazole;11-[3-[4-(4-isocyanophenyl)quinazolin-2-yl]phenyl]-[1]benzothiolo[3,2-b]carbazole
CID 161361978
2-(9-dibenzothiophen-2-ylcarbazol-3-yl)-9-[4-(3-isocyanophenyl)-6-phenylpyrimidin-2-yl]carbazole
CID 123538848
11-[4-(3,5-diphenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-[1]benzothiolo[3,2-b]carbazole;11-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzothiolo[3,2-b]carbazole;11-[4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-[1]benzothiolo[3,2-b]carbazole;11-[4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-[1]benzothiolo[3,2-b]carbazole
CID 160535633
8-phenyl-11-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-b]carbazole
CID 164811888

Frequently Asked Questions

What is the IUPAC name of 11-[4-[4-(3-isocyanophenyl)phenyl]quinazolin-2-yl]-[1]benzothiolo[3,2-b]carbazole?
The IUPAC name of 11-[4-[4-(3-isocyanophenyl)phenyl]quinazolin-2-yl]-[1]benzothiolo[3,2-b]carbazole (CID 159705158) is 11-[4-[4-(3-isocyanophenyl)phenyl]quinazolin-2-yl]-[1]benzothiolo[3,2-b]carbazole.
What is the SMILES notation for 11-[4-[4-(3-isocyanophenyl)phenyl]quinazolin-2-yl]-[1]benzothiolo[3,2-b]carbazole?
The canonical SMILES for 11-[4-[4-(3-isocyanophenyl)phenyl]quinazolin-2-yl]-[1]benzothiolo[3,2-b]carbazole is [C-]#[N+]c1cccc(-c2ccc(-c3nc(-n4c5ccccc5c5cc6sc7ccccc7c6cc54)nc4ccccc34)cc2)c1.
What is the InChIKey of 11-[4-[4-(3-isocyanophenyl)phenyl]quinazolin-2-yl]-[1]benzothiolo[3,2-b]carbazole?
The InChIKey is HFSIEUIFHDYQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H22N4S/c1-40-27-10-8-9-26(21-27)24-17-19-25(20-18-24)38-30-13-2-5-14-33(30)41-39(42-38)43-34-15-6-3-11-28(34)31-23-37-32(22-35(31)43)29-12-4-7-16-36(29)44-37/h2-23H.
What are the key properties of 11-[4-[4-(3-isocyanophenyl)phenyl]quinazolin-2-yl]-[1]benzothiolo[3,2-b]carbazole?
11-[4-[4-(3-isocyanophenyl)phenyl]quinazolin-2-yl]-[1]benzothiolo[3,2-b]carbazole has a molecular weight of 578.70 g/mol, XLogP of 10.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-[4-(3-isocyanophenyl)phenyl]quinazolin-2-yl]-[1]benzothiolo[3,2-b]carbazole is sourced from PubChem (CID 159705158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).