11-[4-(3-fluoro-5-pyridin-3-ylphenyl)pyrido[3,4-d]pyrimidin-2-yl]-7-naphtho[1,2-b][1]benzothiol-8-ylbenzo[a]carbazole

C50H28FN5S — CID 164829518

IUPAC11-[4-(3-fluoro-5-pyridin-3-ylphenyl)pyrido[3,4-d]pyrimidin-2-yl]-7-naphtho[1,2-b][1]benzothiol-8-ylbenzo[a]carbazole
SMILESFc1cc(-c2cccnc2)cc(-c2nc(-n3c4cccc(-c5ccc6sc7c8ccccc8ccc7c6c5)c4c4ccc5ccccc5c43)nc3cnccc23)c1
InChIInChI=1S/C50H28FN5S/c51-35-24-33(32-9-6-21-52-27-32)23-34(25-35)47-40-20-22-53-28-43(40)54-50(55-47)56-44-13-5-12-36(46(44)41-18-15-29-7-1-3-10-37(29)48(41)56)31-16-19-45-42(26-31)39-17-14-30-8-2-4-11-38(30)49(39)57-45/h1-28H
InChIKeyOHNGJWOPWPFEPY-UHFFFAOYSA-N
MW749.87 g/mol
LogP13.33
Rot. Bonds4

About 11-[4-(3-fluoro-5-pyridin-3-ylphenyl)pyrido[3,4-d]pyrimidin-2-yl]-7-naphtho[1,2-b][1]benzothiol-8-ylbenzo[a]carbazole

11-[4-(3-fluoro-5-pyridin-3-ylphenyl)pyrido[3,4-d]pyrimidin-2-yl]-7-naphtho[1,2-b][1]benzothiol-8-ylbenzo[a]carbazole (PubChem CID 164829518) has the molecular formula C50H28FN5S and a molecular weight of 749.87 g/mol. Its IUPAC name is 11-[4-(3-fluoro-5-pyridin-3-ylphenyl)pyrido[3,4-d]pyrimidin-2-yl]-7-naphtho[1,2-b][1]benzothiol-8-ylbenzo[a]carbazole.

Molecular Properties

Compound Name11-[4-(3-fluoro-5-pyridin-3-ylphenyl)pyrido[3,4-d]pyrimidin-2-yl]-7-naphtho[1,2-b][1]benzothiol-8-ylbenzo[a]carbazole
PubChem CID164829518
Molecular FormulaC50H28FN5S
Molecular Weight749.87 g/mol
Exact Mass749.20
IUPAC Name11-[4-(3-fluoro-5-pyridin-3-ylphenyl)pyrido[3,4-d]pyrimidin-2-yl]-7-naphtho[1,2-b][1]benzothiol-8-ylbenzo[a]carbazole
SMILESFc1cc(-c2cccnc2)cc(-c2nc(-n3c4cccc(-c5ccc6sc7c8ccccc8ccc7c6c5)c4c4ccc5ccccc5c43)nc3cnccc23)c1
InChIInChI=1S/C50H28FN5S/c51-35-24-33(32-9-6-21-52-27-32)23-34(25-35)47-40-20-22-53-28-43(40)54-50(55-47)56-44-13-5-12-36(46(44)41-18-15-29-7-1-3-10-37(29)48(41)56)31-16-19-45-42(26-31)39-17-14-30-8-2-4-11-38(30)49(39)57-45/h1-28H
InChIKeyOHNGJWOPWPFEPY-UHFFFAOYSA-N
XLogP13.33
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.87
LogP ≤ 513.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 11-[4-(3-fluoro-5-pyridin-3-ylphenyl)pyrido[3,4-d]pyrimidin-2-yl]-7-naphtho[1,2-b][1]benzothiol-8-ylbenzo[a]carbazole with MolForge

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Related Compounds

1-Quinolin-6-yl-8-thiophen-3-ylimidazo[4,5-c][1,7]naphthyridine
CID 134132267
7-(1-Benzothiophen-5-ylmethyl)pyrrolo[3,2-f]quinazoline-1,3-diamine
CID 172471037
14-(4-phenylquinazolin-2-yl)-14H-benzo[c]benzo[4,5]thieno[2,3-a]carbazole
CID 89712268
3-Fluoro-21-thia-9,11-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene
CID 154717442
5-Fluoro-21-thia-9,11-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene
CID 154717443
2-[4-(7-Fluoro-8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]ethanamine
CID 11303793
2-[4-[8-(1-Benzothiophen-2-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]acetonitrile
CID 11362541
2-[4-(7-Fluoro-8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]acetonitrile
CID 11417741
2-[4-(7-Fluoro-8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]ethanamine
CID 11463389
2-[4-[8-(1-Benzothiophen-2-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]ethanamine
CID 11774988
5-fluoro-4-(7-quinolin-8-yl-1-benzothiophen-2-yl)-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine
CID 57445118
5-[[4-(1-Benzothiophen-2-yl)phenyl]methyl]-2-(2,3-difluorophenyl)imidazo[4,5-c]pyridine
CID 59130538

Frequently Asked Questions

What is the IUPAC name of 11-[4-(3-fluoro-5-pyridin-3-ylphenyl)pyrido[3,4-d]pyrimidin-2-yl]-7-naphtho[1,2-b][1]benzothiol-8-ylbenzo[a]carbazole?
The IUPAC name of 11-[4-(3-fluoro-5-pyridin-3-ylphenyl)pyrido[3,4-d]pyrimidin-2-yl]-7-naphtho[1,2-b][1]benzothiol-8-ylbenzo[a]carbazole (CID 164829518) is 11-[4-(3-fluoro-5-pyridin-3-ylphenyl)pyrido[3,4-d]pyrimidin-2-yl]-7-naphtho[1,2-b][1]benzothiol-8-ylbenzo[a]carbazole.
What is the SMILES notation for 11-[4-(3-fluoro-5-pyridin-3-ylphenyl)pyrido[3,4-d]pyrimidin-2-yl]-7-naphtho[1,2-b][1]benzothiol-8-ylbenzo[a]carbazole?
The canonical SMILES for 11-[4-(3-fluoro-5-pyridin-3-ylphenyl)pyrido[3,4-d]pyrimidin-2-yl]-7-naphtho[1,2-b][1]benzothiol-8-ylbenzo[a]carbazole is Fc1cc(-c2cccnc2)cc(-c2nc(-n3c4cccc(-c5ccc6sc7c8ccccc8ccc7c6c5)c4c4ccc5ccccc5c43)nc3cnccc23)c1.
What is the InChIKey of 11-[4-(3-fluoro-5-pyridin-3-ylphenyl)pyrido[3,4-d]pyrimidin-2-yl]-7-naphtho[1,2-b][1]benzothiol-8-ylbenzo[a]carbazole?
The InChIKey is OHNGJWOPWPFEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H28FN5S/c51-35-24-33(32-9-6-21-52-27-32)23-34(25-35)47-40-20-22-53-28-43(40)54-50(55-47)56-44-13-5-12-36(46(44)41-18-15-29-7-1-3-10-37(29)48(41)56)31-16-19-45-42(26-31)39-17-14-30-8-2-4-11-38(30)49(39)57-45/h1-28H.
What are the key properties of 11-[4-(3-fluoro-5-pyridin-3-ylphenyl)pyrido[3,4-d]pyrimidin-2-yl]-7-naphtho[1,2-b][1]benzothiol-8-ylbenzo[a]carbazole?
11-[4-(3-fluoro-5-pyridin-3-ylphenyl)pyrido[3,4-d]pyrimidin-2-yl]-7-naphtho[1,2-b][1]benzothiol-8-ylbenzo[a]carbazole has a molecular weight of 749.87 g/mol, XLogP of 13.33, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-(3-fluoro-5-pyridin-3-ylphenyl)pyrido[3,4-d]pyrimidin-2-yl]-7-naphtho[1,2-b][1]benzothiol-8-ylbenzo[a]carbazole is sourced from PubChem (CID 164829518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).