11-[4-(4-phenylquinazolin-2-yl)phenyl]-9,20-dithia-12-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene

C37H21N3S2 — CID 170063818

IUPAC11-[4-(4-phenylquinazolin-2-yl)phenyl]-9,20-dithia-12-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene
SMILESc1ccc(-c2nc(-c3ccc(-c4nc5c6ccccc6sc5c5c4sc4ccccc45)cc3)nc3ccccc23)cc1
InChIInChI=1S/C37H21N3S2/c1-2-10-22(11-3-1)32-25-12-4-7-15-28(25)38-37(40-32)24-20-18-23(19-21-24)33-35-31(26-13-5-8-16-29(26)41-35)36-34(39-33)27-14-6-9-17-30(27)42-36/h1-21H
InChIKeyUOJOIYHYRIHFKN-UHFFFAOYSA-N
MW571.73 g/mol
LogP10.76
Rot. Bonds3

About 11-[4-(4-phenylquinazolin-2-yl)phenyl]-9,20-dithia-12-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene

11-[4-(4-phenylquinazolin-2-yl)phenyl]-9,20-dithia-12-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene (PubChem CID 170063818) has the molecular formula C37H21N3S2 and a molecular weight of 571.73 g/mol. Its IUPAC name is 11-[4-(4-phenylquinazolin-2-yl)phenyl]-9,20-dithia-12-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene.

Molecular Properties

Compound Name11-[4-(4-phenylquinazolin-2-yl)phenyl]-9,20-dithia-12-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene
PubChem CID170063818
Molecular FormulaC37H21N3S2
Molecular Weight571.73 g/mol
Exact Mass571.12
IUPAC Name11-[4-(4-phenylquinazolin-2-yl)phenyl]-9,20-dithia-12-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene
SMILESc1ccc(-c2nc(-c3ccc(-c4nc5c6ccccc6sc5c5c4sc4ccccc45)cc3)nc3ccccc23)cc1
InChIInChI=1S/C37H21N3S2/c1-2-10-22(11-3-1)32-25-12-4-7-15-28(25)38-37(40-32)24-20-18-23(19-21-24)33-35-31(26-13-5-8-16-29(26)41-35)36-34(39-33)27-14-6-9-17-30(27)42-36/h1-21H
InChIKeyUOJOIYHYRIHFKN-UHFFFAOYSA-N
XLogP10.76
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.73
LogP ≤ 510.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 11-[4-(4-phenylquinazolin-2-yl)phenyl]-9,20-dithia-12-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene with MolForge

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Related Compounds

4-(4-phenylphenyl)-2-[4-[4-[4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 122489611
2-[6-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]anthracen-2-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-[4-[4-(4-phenylquinazolin-2-yl)phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 158664399
4-(4-methylphenyl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 121339088
6-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-[1]benzothiolo[3,2-c]quinoline;6-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-[1]benzothiolo[3,2-c]quinoline;6-[4-(2-phenylquinazolin-4-yl)phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 160727234
6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline
CID 129087636
2-[9-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 153309486
4-phenyl-2-[4-(3-phenylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118229340
4-[4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 163617819
6-phenyl-[1]benzothiolo[2,3-c]quinoline
CID 129134458
14-phenyl-11-(2-phenylquinazolin-4-yl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene
CID 138513271
6-[3-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 129086221
6-[4-(4-diphenylphosphorylphenyl)phenyl]-[1]benzothiolo[2,3-c]quinoline;6-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-[1]benzothiolo[2,3-c]quinoline;6-[4-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-[1]benzothiolo[2,3-c]quinoline
CID 159989532

Frequently Asked Questions

What is the IUPAC name of 11-[4-(4-phenylquinazolin-2-yl)phenyl]-9,20-dithia-12-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene?
The IUPAC name of 11-[4-(4-phenylquinazolin-2-yl)phenyl]-9,20-dithia-12-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene (CID 170063818) is 11-[4-(4-phenylquinazolin-2-yl)phenyl]-9,20-dithia-12-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene.
What is the SMILES notation for 11-[4-(4-phenylquinazolin-2-yl)phenyl]-9,20-dithia-12-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene?
The canonical SMILES for 11-[4-(4-phenylquinazolin-2-yl)phenyl]-9,20-dithia-12-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene is c1ccc(-c2nc(-c3ccc(-c4nc5c6ccccc6sc5c5c4sc4ccccc45)cc3)nc3ccccc23)cc1.
What is the InChIKey of 11-[4-(4-phenylquinazolin-2-yl)phenyl]-9,20-dithia-12-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene?
The InChIKey is UOJOIYHYRIHFKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H21N3S2/c1-2-10-22(11-3-1)32-25-12-4-7-15-28(25)38-37(40-32)24-20-18-23(19-21-24)33-35-31(26-13-5-8-16-29(26)41-35)36-34(39-33)27-14-6-9-17-30(27)42-36/h1-21H.
What are the key properties of 11-[4-(4-phenylquinazolin-2-yl)phenyl]-9,20-dithia-12-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene?
11-[4-(4-phenylquinazolin-2-yl)phenyl]-9,20-dithia-12-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene has a molecular weight of 571.73 g/mol, XLogP of 10.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-(4-phenylquinazolin-2-yl)phenyl]-9,20-dithia-12-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene is sourced from PubChem (CID 170063818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).