12-(4,6-diphenylpyrimidin-2-yl)-8-phenyl-16-thia-4,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene

C35H22N4S — CID 90296170

IUPAC12-(4,6-diphenylpyrimidin-2-yl)-8-phenyl-16-thia-4,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc4sc5c6cnccc6n(-c6ccccc6)c5c4c3)n2)cc1
InChIInChI=1S/C35H22N4S/c1-4-10-23(11-5-1)29-21-30(24-12-6-2-7-13-24)38-35(37-29)25-16-17-32-27(20-25)33-34(40-32)28-22-36-19-18-31(28)39(33)26-14-8-3-9-15-26/h1-22H
InChIKeyCLWGNHAGVIJVCJ-UHFFFAOYSA-N
MW530.66 g/mol
LogP9.18
Rot. Bonds4

About 12-(4,6-diphenylpyrimidin-2-yl)-8-phenyl-16-thia-4,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene

12-(4,6-diphenylpyrimidin-2-yl)-8-phenyl-16-thia-4,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene (PubChem CID 90296170) has the molecular formula C35H22N4S and a molecular weight of 530.66 g/mol. Its IUPAC name is 12-(4,6-diphenylpyrimidin-2-yl)-8-phenyl-16-thia-4,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene.

Molecular Properties

Compound Name12-(4,6-diphenylpyrimidin-2-yl)-8-phenyl-16-thia-4,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene
PubChem CID90296170
Molecular FormulaC35H22N4S
Molecular Weight530.66 g/mol
Exact Mass530.16
IUPAC Name12-(4,6-diphenylpyrimidin-2-yl)-8-phenyl-16-thia-4,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc4sc5c6cnccc6n(-c6ccccc6)c5c4c3)n2)cc1
InChIInChI=1S/C35H22N4S/c1-4-10-23(11-5-1)29-21-30(24-12-6-2-7-13-24)38-35(37-29)25-16-17-32-27(20-25)33-34(40-32)28-22-36-19-18-31(28)39(33)26-14-8-3-9-15-26/h1-22H
InChIKeyCLWGNHAGVIJVCJ-UHFFFAOYSA-N
XLogP9.18
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.66
LogP ≤ 59.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 12-(4,6-diphenylpyrimidin-2-yl)-8-phenyl-16-thia-4,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene with MolForge

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Related Compounds

8-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-5-phenylpyrido[4,3-b]indole
CID 70661016
7-(4,6-diphenylpyrimidin-2-yl)-10-(4-phenylphenyl)-[1]benzothiolo[3,2-b]indole
CID 90296158
5-phenyl-8-[3-[4-phenyl-6-[4-(10-phenylanthracen-9-yl)phenyl]pyrimidin-2-yl]phenyl]pyrido[4,3-b]indole
CID 118968780
5-phenyl-8-[6-phenyl-2-[3-(10-phenylanthracen-9-yl)phenyl]pyrimidin-4-yl]pyrido[4,3-b]indole
CID 118604238
5-phenyl-8-[10-[3-(4-phenyl-6-pyridin-3-ylpyrimidin-2-yl)phenyl]anthracen-9-yl]pyrido[4,3-b]indole
CID 118968783
8-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]-5-phenylpyrido[4,3-b]indole;5-phenyl-8-[6-phenyl-2-[3-(10-phenylanthracen-9-yl)phenyl]pyrimidin-4-yl]pyrido[4,3-b]indole
CID 161187097
8-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-5-phenylpyrido[4,3-b]indole
CID 118968815
3-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-10-phenyl-[1]benzothiolo[3,2-b]indole
CID 90296100
5-phenyl-8-[3-[6-phenyl-2-(3-triphenylen-2-ylphenyl)pyrimidin-4-yl]phenyl]pyrido[4,3-b]indole
CID 118968813
12-phenyl-3-[4-[4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 164843578
3-[8-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-2-yl]-9-phenylcarbazole;methane
CID 161295747
11-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene
CID 155790918

Frequently Asked Questions

What is the IUPAC name of 12-(4,6-diphenylpyrimidin-2-yl)-8-phenyl-16-thia-4,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene?
The IUPAC name of 12-(4,6-diphenylpyrimidin-2-yl)-8-phenyl-16-thia-4,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene (CID 90296170) is 12-(4,6-diphenylpyrimidin-2-yl)-8-phenyl-16-thia-4,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene.
What is the SMILES notation for 12-(4,6-diphenylpyrimidin-2-yl)-8-phenyl-16-thia-4,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene?
The canonical SMILES for 12-(4,6-diphenylpyrimidin-2-yl)-8-phenyl-16-thia-4,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene is c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc4sc5c6cnccc6n(-c6ccccc6)c5c4c3)n2)cc1.
What is the InChIKey of 12-(4,6-diphenylpyrimidin-2-yl)-8-phenyl-16-thia-4,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene?
The InChIKey is CLWGNHAGVIJVCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H22N4S/c1-4-10-23(11-5-1)29-21-30(24-12-6-2-7-13-24)38-35(37-29)25-16-17-32-27(20-25)33-34(40-32)28-22-36-19-18-31(28)39(33)26-14-8-3-9-15-26/h1-22H.
What are the key properties of 12-(4,6-diphenylpyrimidin-2-yl)-8-phenyl-16-thia-4,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene?
12-(4,6-diphenylpyrimidin-2-yl)-8-phenyl-16-thia-4,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene has a molecular weight of 530.66 g/mol, XLogP of 9.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4,6-diphenylpyrimidin-2-yl)-8-phenyl-16-thia-4,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene is sourced from PubChem (CID 90296170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).