5-[3-[6-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)-2-phenylpyrimidin-4-yl]-5-pyrido[4,3-b]indol-5-ylphenyl]pyrido[4,3-b]indole

C60H36N6S — CID 145297618

IUPAC5-[3-[6-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)-2-phenylpyrimidin-4-yl]-5-pyrido[4,3-b]indol-5-ylphenyl]pyrido[4,3-b]indole
SMILESc1ccc(-c2nc(-c3ccc(-c4cc5sc6ccccc6c5c5ccccc45)cc3)cc(-c3cc(-n4c5ccccc5c5cnccc54)cc(-n4c5ccccc5c5cnccc54)c3)n2)cc1
InChIInChI=1S/C60H36N6S/c1-2-12-39(13-3-1)60-63-51(38-24-22-37(23-25-38)48-33-58-59(46-17-5-4-14-43(46)48)47-18-8-11-21-57(47)67-58)34-52(64-60)40-30-41(65-53-19-9-6-15-44(53)49-35-61-28-26-55(49)65)32-42(31-40)66-54-20-10-7-16-45(54)50-36-62-29-27-56(50)66/h1-36H
InChIKeyKDQPHPSGIZMCBZ-UHFFFAOYSA-N
MW873.06 g/mol
LogP15.65
Rot. Bonds6

About 5-[3-[6-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)-2-phenylpyrimidin-4-yl]-5-pyrido[4,3-b]indol-5-ylphenyl]pyrido[4,3-b]indole

5-[3-[6-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)-2-phenylpyrimidin-4-yl]-5-pyrido[4,3-b]indol-5-ylphenyl]pyrido[4,3-b]indole (PubChem CID 145297618) has the molecular formula C60H36N6S and a molecular weight of 873.06 g/mol. Its IUPAC name is 5-[3-[6-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)-2-phenylpyrimidin-4-yl]-5-pyrido[4,3-b]indol-5-ylphenyl]pyrido[4,3-b]indole.

Molecular Properties

Compound Name5-[3-[6-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)-2-phenylpyrimidin-4-yl]-5-pyrido[4,3-b]indol-5-ylphenyl]pyrido[4,3-b]indole
PubChem CID145297618
Molecular FormulaC60H36N6S
Molecular Weight873.06 g/mol
Exact Mass872.27
IUPAC Name5-[3-[6-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)-2-phenylpyrimidin-4-yl]-5-pyrido[4,3-b]indol-5-ylphenyl]pyrido[4,3-b]indole
SMILESc1ccc(-c2nc(-c3ccc(-c4cc5sc6ccccc6c5c5ccccc45)cc3)cc(-c3cc(-n4c5ccccc5c5cnccc54)cc(-n4c5ccccc5c5cnccc54)c3)n2)cc1
InChIInChI=1S/C60H36N6S/c1-2-12-39(13-3-1)60-63-51(38-24-22-37(23-25-38)48-33-58-59(46-17-5-4-14-43(46)48)47-18-8-11-21-57(47)67-58)34-52(64-60)40-30-41(65-53-19-9-6-15-44(53)49-35-61-28-26-55(49)65)32-42(31-40)66-54-20-10-7-16-45(54)50-36-62-29-27-56(50)66/h1-36H
InChIKeyKDQPHPSGIZMCBZ-UHFFFAOYSA-N
XLogP15.65
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.06
LogP ≤ 515.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-[3-[6-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)-2-phenylpyrimidin-4-yl]-5-pyrido[4,3-b]indol-5-ylphenyl]pyrido[4,3-b]indole with MolForge

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Related Compounds

9-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-pyrido[3,4-b]indol-9-ylphenyl]pyrido[3,4-b]indole
CID 163771254
9-[3-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)-5-pyridin-3-ylphenyl]carbazole
CID 154950092
8-carbazol-9-yl-5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]pyrido[4,3-b]indole
CID 135252602
9-[3-[1-[3-(2-methylphenyl)-2-pyridinyl]ethenyl]-5-[6-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]pyrido[2,3-b]indole
CID 163661435
9-[3-carbazol-9-yl-5-[2-phenyl-6-(4-pyrimidin-4-ylphenyl)pyrimidin-4-yl]phenyl]carbazole
CID 121422929
9-[3-carbazol-9-yl-5-[2-dibenzothiophen-4-yl-6-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]carbazole
CID 121422984
9-[3-carbazol-9-yl-5-[4-(2,6-dipyridin-4-ylpyrimidin-4-yl)phenyl]phenyl]carbazole
CID 168836039
4-[4-(1-benzothiophen-2-yl)phenyl]-6-(4-naphthalen-1-ylphenyl)-2-(2-phenylphenyl)pyrimidine;4-[4-(1-benzothiophen-2-yl)phenyl]-6-(4-naphthalen-1-ylphenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine;9-[3-[6-[4-(1-benzothiophen-2-yl)phenyl]-2-(4-naphthalen-1-ylphenyl)pyrimidin-4-yl]-5-carbazol-9-ylphenyl]carbazole
CID 161021730
9-[3-phenyl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]carbazole
CID 167223796
9-[3-[4-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenylphenyl]phenyl]-5-phenylphenyl]carbazole
CID 58943730
12-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole;12-[3,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 160586357
11-[3-([1]benzothiolo[3,2-b]carbazol-11-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-b]carbazole;11-[3,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-b]carbazole
CID 161105091

Frequently Asked Questions

What is the IUPAC name of 5-[3-[6-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)-2-phenylpyrimidin-4-yl]-5-pyrido[4,3-b]indol-5-ylphenyl]pyrido[4,3-b]indole?
The IUPAC name of 5-[3-[6-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)-2-phenylpyrimidin-4-yl]-5-pyrido[4,3-b]indol-5-ylphenyl]pyrido[4,3-b]indole (CID 145297618) is 5-[3-[6-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)-2-phenylpyrimidin-4-yl]-5-pyrido[4,3-b]indol-5-ylphenyl]pyrido[4,3-b]indole.
What is the SMILES notation for 5-[3-[6-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)-2-phenylpyrimidin-4-yl]-5-pyrido[4,3-b]indol-5-ylphenyl]pyrido[4,3-b]indole?
The canonical SMILES for 5-[3-[6-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)-2-phenylpyrimidin-4-yl]-5-pyrido[4,3-b]indol-5-ylphenyl]pyrido[4,3-b]indole is c1ccc(-c2nc(-c3ccc(-c4cc5sc6ccccc6c5c5ccccc45)cc3)cc(-c3cc(-n4c5ccccc5c5cnccc54)cc(-n4c5ccccc5c5cnccc54)c3)n2)cc1.
What is the InChIKey of 5-[3-[6-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)-2-phenylpyrimidin-4-yl]-5-pyrido[4,3-b]indol-5-ylphenyl]pyrido[4,3-b]indole?
The InChIKey is KDQPHPSGIZMCBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H36N6S/c1-2-12-39(13-3-1)60-63-51(38-24-22-37(23-25-38)48-33-58-59(46-17-5-4-14-43(46)48)47-18-8-11-21-57(47)67-58)34-52(64-60)40-30-41(65-53-19-9-6-15-44(53)49-35-61-28-26-55(49)65)32-42(31-40)66-54-20-10-7-16-45(54)50-36-62-29-27-56(50)66/h1-36H.
What are the key properties of 5-[3-[6-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)-2-phenylpyrimidin-4-yl]-5-pyrido[4,3-b]indol-5-ylphenyl]pyrido[4,3-b]indole?
5-[3-[6-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)-2-phenylpyrimidin-4-yl]-5-pyrido[4,3-b]indol-5-ylphenyl]pyrido[4,3-b]indole has a molecular weight of 873.06 g/mol, XLogP of 15.65, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[6-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)-2-phenylpyrimidin-4-yl]-5-pyrido[4,3-b]indol-5-ylphenyl]pyrido[4,3-b]indole is sourced from PubChem (CID 145297618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).