2-chloro-4-(3-phenanthren-9-yl-5-pyridin-3-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-chloro-4-[4-[2-(4-pyridin-3-ylphenyl)quinazolin-4-yl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine;2-chloro-4-[4-(2-pyridin-3-ylquinazolin-4-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine

C99H56Cl3N13S3 — CID 158309179

IUPAC2-chloro-4-(3-phenanthren-9-yl-5-pyridin-3-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-chloro-4-[4-[2-(4-pyridin-3-ylphenyl)quinazolin-4-yl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine;2-chloro-4-[4-(2-pyridin-3-ylquinazolin-4-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
SMILESClc1nc(-c2cc(-c3cccnc3)cc(-c3cc4ccccc4c4ccccc34)c2)c2sc3ccccc3c2n1.Clc1nc(-c2ccc(-c3nc(-c4ccc(-c5cccnc5)cc4)nc4ccccc34)cc2)c2sc3ccccc3c2n1.Clc1nc(-c2ccc(-c3nc(-c4cccnc4)nc4ccccc34)cc2)c2sc3ccccc3c2n1
InChIInChI=1S/C35H20ClN5S.C35H20ClN3S.C29H16ClN5S/c36-35-40-31(33-32(41-35)27-8-2-4-10-29(27)42-33)23-15-13-22(14-16-23)30-26-7-1-3-9-28(26)38-34(39-30)24-17-11-21(12-18-24)25-6-5-19-37-20-25;36-35-38-32(34-33(39-35)29-13-5-6-14-31(29)40-34)25-17-23(22-9-7-15-37-20-22)16-24(18-25)30-19-21-8-1-2-10-26(21)27-11-3-4-12-28(27)30;30-29-34-25(27-26(35-29)21-8-2-4-10-23(21)36-27)18-13-11-17(12-14-18)24-20-7-1-3-9-22(20)32-28(33-24)19-6-5-15-31-16-19/h1-20H;1-20H;1-16H
InChIKeyGNLSDFOMHPLWJU-UHFFFAOYSA-N
MW1630.19 g/mol
LogP27.54
Rot. Bonds10

About 2-chloro-4-(3-phenanthren-9-yl-5-pyridin-3-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-chloro-4-[4-[2-(4-pyridin-3-ylphenyl)quinazolin-4-yl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine;2-chloro-4-[4-(2-pyridin-3-ylquinazolin-4-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine

2-chloro-4-(3-phenanthren-9-yl-5-pyridin-3-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-chloro-4-[4-[2-(4-pyridin-3-ylphenyl)quinazolin-4-yl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine;2-chloro-4-[4-(2-pyridin-3-ylquinazolin-4-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 158309179) has the molecular formula C99H56Cl3N13S3 and a molecular weight of 1630.19 g/mol. Its IUPAC name is 2-chloro-4-(3-phenanthren-9-yl-5-pyridin-3-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-chloro-4-[4-[2-(4-pyridin-3-ylphenyl)quinazolin-4-yl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine;2-chloro-4-[4-(2-pyridin-3-ylquinazolin-4-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-chloro-4-(3-phenanthren-9-yl-5-pyridin-3-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-chloro-4-[4-[2-(4-pyridin-3-ylphenyl)quinazolin-4-yl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine;2-chloro-4-[4-(2-pyridin-3-ylquinazolin-4-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID158309179
Molecular FormulaC99H56Cl3N13S3
Molecular Weight1630.19 g/mol
Exact Mass1627.30
IUPAC Name2-chloro-4-(3-phenanthren-9-yl-5-pyridin-3-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-chloro-4-[4-[2-(4-pyridin-3-ylphenyl)quinazolin-4-yl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine;2-chloro-4-[4-(2-pyridin-3-ylquinazolin-4-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
SMILESClc1nc(-c2cc(-c3cccnc3)cc(-c3cc4ccccc4c4ccccc34)c2)c2sc3ccccc3c2n1.Clc1nc(-c2ccc(-c3nc(-c4ccc(-c5cccnc5)cc4)nc4ccccc34)cc2)c2sc3ccccc3c2n1.Clc1nc(-c2ccc(-c3nc(-c4cccnc4)nc4ccccc34)cc2)c2sc3ccccc3c2n1
InChIInChI=1S/C35H20ClN5S.C35H20ClN3S.C29H16ClN5S/c36-35-40-31(33-32(41-35)27-8-2-4-10-29(27)42-33)23-15-13-22(14-16-23)30-26-7-1-3-9-28(26)38-34(39-30)24-17-11-21(12-18-24)25-6-5-19-37-20-25;36-35-38-32(34-33(39-35)29-13-5-6-14-31(29)40-34)25-17-23(22-9-7-15-37-20-22)16-24(18-25)30-19-21-8-1-2-10-26(21)27-11-3-4-12-28(27)30;30-29-34-25(27-26(35-29)21-8-2-4-10-23(21)36-27)18-13-11-17(12-14-18)24-20-7-1-3-9-22(20)32-28(33-24)19-6-5-15-31-16-19/h1-20H;1-20H;1-16H
InChIKeyGNLSDFOMHPLWJU-UHFFFAOYSA-N
XLogP27.54
TPSA167.57 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001630.19
LogP ≤ 527.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-chloro-4-(3-phenanthren-9-yl-5-pyridin-3-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-chloro-4-[4-[2-(4-pyridin-3-ylphenyl)quinazolin-4-yl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine;2-chloro-4-[4-(2-pyridin-3-ylquinazolin-4-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine with MolForge

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Related Compounds

2-chloro-4-(3-phenanthren-9-yl-5-pyridin-3-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 130210775
4-phenanthren-9-yl-2-(3-phenanthren-9-yl-5-pyridin-3-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 130210556
2-chloro-4-[4-(2-dibenzothiophen-3-ylquinazolin-4-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine;2-chloro-4-[4-(4-phenylquinazolin-2-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine;2-chloro-4-[4-(2-quinolin-5-ylbenzo[g]quinazolin-4-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 162161171
2-[4-(4-benzo[h]quinolin-6-ylphenyl)phenyl]-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 155792495
4-phenyl-2-[4-(3-phenylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118229340
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-(3-benzo[h]quinolin-6-ylphenyl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;6-[3-(2,6-dipyridin-4-yl-4-pyridinyl)phenyl]benzo[h]quinoline;6-[3-(4-phenylquinazolin-2-yl)phenyl]benzo[h]quinoline;6-[3-(3-phenylquinoxalin-2-yl)phenyl]benzo[h]quinoline
CID 161417806
4-phenyl-2-[3-[3-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118229396
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
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
2-[4-(3-benzo[h]quinolin-6-ylphenyl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;6-[3-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]benzo[h]quinoline;6-[3-[4-(4-phenylquinazolin-2-yl)phenyl]phenyl]benzo[h]quinoline
CID 158292757
2-(3-phenylphenyl)-4-[3-[3-[3-phenyl-5-[3-[4-[3-[3-[3-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]phenyl]-5-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 163725705

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(3-phenanthren-9-yl-5-pyridin-3-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-chloro-4-[4-[2-(4-pyridin-3-ylphenyl)quinazolin-4-yl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine;2-chloro-4-[4-(2-pyridin-3-ylquinazolin-4-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-chloro-4-(3-phenanthren-9-yl-5-pyridin-3-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-chloro-4-[4-[2-(4-pyridin-3-ylphenyl)quinazolin-4-yl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine;2-chloro-4-[4-(2-pyridin-3-ylquinazolin-4-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine (CID 158309179) is 2-chloro-4-(3-phenanthren-9-yl-5-pyridin-3-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-chloro-4-[4-[2-(4-pyridin-3-ylphenyl)quinazolin-4-yl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine;2-chloro-4-[4-(2-pyridin-3-ylquinazolin-4-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-chloro-4-(3-phenanthren-9-yl-5-pyridin-3-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-chloro-4-[4-[2-(4-pyridin-3-ylphenyl)quinazolin-4-yl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine;2-chloro-4-[4-(2-pyridin-3-ylquinazolin-4-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-chloro-4-(3-phenanthren-9-yl-5-pyridin-3-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-chloro-4-[4-[2-(4-pyridin-3-ylphenyl)quinazolin-4-yl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine;2-chloro-4-[4-(2-pyridin-3-ylquinazolin-4-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine is Clc1nc(-c2cc(-c3cccnc3)cc(-c3cc4ccccc4c4ccccc34)c2)c2sc3ccccc3c2n1.Clc1nc(-c2ccc(-c3nc(-c4ccc(-c5cccnc5)cc4)nc4ccccc34)cc2)c2sc3ccccc3c2n1.Clc1nc(-c2ccc(-c3nc(-c4cccnc4)nc4ccccc34)cc2)c2sc3ccccc3c2n1.
What is the InChIKey of 2-chloro-4-(3-phenanthren-9-yl-5-pyridin-3-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-chloro-4-[4-[2-(4-pyridin-3-ylphenyl)quinazolin-4-yl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine;2-chloro-4-[4-(2-pyridin-3-ylquinazolin-4-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is GNLSDFOMHPLWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H20ClN5S.C35H20ClN3S.C29H16ClN5S/c36-35-40-31(33-32(41-35)27-8-2-4-10-29(27)42-33)23-15-13-22(14-16-23)30-26-7-1-3-9-28(26)38-34(39-30)24-17-11-21(12-18-24)25-6-5-19-37-20-25;36-35-38-32(34-33(39-35)29-13-5-6-14-31(29)40-34)25-17-23(22-9-7-15-37-20-22)16-24(18-25)30-19-21-8-1-2-10-26(21)27-11-3-4-12-28(27)30;30-29-34-25(27-26(35-29)21-8-2-4-10-23(21)36-27)18-13-11-17(12-14-18)24-20-7-1-3-9-22(20)32-28(33-24)19-6-5-15-31-16-19/h1-20H;1-20H;1-16H.
What are the key properties of 2-chloro-4-(3-phenanthren-9-yl-5-pyridin-3-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-chloro-4-[4-[2-(4-pyridin-3-ylphenyl)quinazolin-4-yl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine;2-chloro-4-[4-(2-pyridin-3-ylquinazolin-4-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine?
2-chloro-4-(3-phenanthren-9-yl-5-pyridin-3-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-chloro-4-[4-[2-(4-pyridin-3-ylphenyl)quinazolin-4-yl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine;2-chloro-4-[4-(2-pyridin-3-ylquinazolin-4-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 1630.19 g/mol, XLogP of 27.54, 10 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(3-phenanthren-9-yl-5-pyridin-3-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-chloro-4-[4-[2-(4-pyridin-3-ylphenyl)quinazolin-4-yl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine;2-chloro-4-[4-(2-pyridin-3-ylquinazolin-4-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 158309179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).