5H-[1]benzothiolo[3,2-c]carbazole;2-chloro-4-[3-(4-phenylphenyl)phenyl]pyrimidine;5-[4-[3-(4-phenylphenyl)phenyl]pyrimidin-2-yl]-[1]benzothiolo[3,2-c]carbazole

C80H51ClN6S2 — CID 157159896

IUPAC5H-[1]benzothiolo[3,2-c]carbazole;2-chloro-4-[3-(4-phenylphenyl)phenyl]pyrimidine;5-[4-[3-(4-phenylphenyl)phenyl]pyrimidin-2-yl]-[1]benzothiolo[3,2-c]carbazole
SMILESClc1nccc(-c2cccc(-c3ccc(-c4ccccc4)cc3)c2)n1.c1ccc(-c2ccc(-c3cccc(-c4ccnc(-n5c6ccccc6c6c7sc8ccccc8c7ccc65)n4)c3)cc2)cc1.c1ccc2c(c1)[nH]c1ccc3c4ccccc4sc3c12
InChIInChI=1S/C40H25N3S.C22H15ClN2.C18H11NS/c1-2-9-26(10-3-1)27-17-19-28(20-18-27)29-11-8-12-30(25-29)34-23-24-41-40(42-34)43-35-15-6-4-14-33(35)38-36(43)22-21-32-31-13-5-7-16-37(31)44-39(32)38;23-22-24-14-13-21(25-22)20-8-4-7-19(15-20)18-11-9-17(10-12-18)16-5-2-1-3-6-16;1-3-7-14-13(6-1)17-15(19-14)10-9-12-11-5-2-4-8-16(11)20-18(12)17/h1-25H;1-15H;1-10,19H
InChIKeyAMGBCEQYWBVAPM-UHFFFAOYSA-N
MW1195.92 g/mol
LogP22.76
Rot. Bonds7

About 5H-[1]benzothiolo[3,2-c]carbazole;2-chloro-4-[3-(4-phenylphenyl)phenyl]pyrimidine;5-[4-[3-(4-phenylphenyl)phenyl]pyrimidin-2-yl]-[1]benzothiolo[3,2-c]carbazole

5H-[1]benzothiolo[3,2-c]carbazole;2-chloro-4-[3-(4-phenylphenyl)phenyl]pyrimidine;5-[4-[3-(4-phenylphenyl)phenyl]pyrimidin-2-yl]-[1]benzothiolo[3,2-c]carbazole (PubChem CID 157159896) has the molecular formula C80H51ClN6S2 and a molecular weight of 1195.92 g/mol. Its IUPAC name is 5H-[1]benzothiolo[3,2-c]carbazole;2-chloro-4-[3-(4-phenylphenyl)phenyl]pyrimidine;5-[4-[3-(4-phenylphenyl)phenyl]pyrimidin-2-yl]-[1]benzothiolo[3,2-c]carbazole.

Molecular Properties

Compound Name5H-[1]benzothiolo[3,2-c]carbazole;2-chloro-4-[3-(4-phenylphenyl)phenyl]pyrimidine;5-[4-[3-(4-phenylphenyl)phenyl]pyrimidin-2-yl]-[1]benzothiolo[3,2-c]carbazole
PubChem CID157159896
Molecular FormulaC80H51ClN6S2
Molecular Weight1195.92 g/mol
Exact Mass1194.33
IUPAC Name5H-[1]benzothiolo[3,2-c]carbazole;2-chloro-4-[3-(4-phenylphenyl)phenyl]pyrimidine;5-[4-[3-(4-phenylphenyl)phenyl]pyrimidin-2-yl]-[1]benzothiolo[3,2-c]carbazole
SMILESClc1nccc(-c2cccc(-c3ccc(-c4ccccc4)cc3)c2)n1.c1ccc(-c2ccc(-c3cccc(-c4ccnc(-n5c6ccccc6c6c7sc8ccccc8c7ccc65)n4)c3)cc2)cc1.c1ccc2c(c1)[nH]c1ccc3c4ccccc4sc3c12
InChIInChI=1S/C40H25N3S.C22H15ClN2.C18H11NS/c1-2-9-26(10-3-1)27-17-19-28(20-18-27)29-11-8-12-30(25-29)34-23-24-41-40(42-34)43-35-15-6-4-14-33(35)38-36(43)22-21-32-31-13-5-7-16-37(31)44-39(32)38;23-22-24-14-13-21(25-22)20-8-4-7-19(15-20)18-11-9-17(10-12-18)16-5-2-1-3-6-16;1-3-7-14-13(6-1)17-15(19-14)10-9-12-11-5-2-4-8-16(11)20-18(12)17/h1-25H;1-15H;1-10,19H
InChIKeyAMGBCEQYWBVAPM-UHFFFAOYSA-N
XLogP22.76
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001195.92
LogP ≤ 522.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5H-[1]benzothiolo[3,2-c]carbazole;2-chloro-4-[3-(4-phenylphenyl)phenyl]pyrimidine;5-[4-[3-(4-phenylphenyl)phenyl]pyrimidin-2-yl]-[1]benzothiolo[3,2-c]carbazole with MolForge

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Related Compounds

US11420958, Ex. No. 343
CID 151649400
2,3-Bis[4-[8-(1-benzothiophen-2-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]butanedinitrile
CID 69324012
N-[4-[5-(3-fluoro-2-pyridinyl)-12-phenylindolo[3,2-c]carbazol-2-yl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 90195086
3-[9-[4,6-Bis(8-fluorodibenzothiophen-2-yl)pyrimidin-2-yl]carbazol-2-yl]-9-phenylcarbazole
CID 121276733
5-Fluoro-20-isoquinolin-5-yl-9-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18(23),19,21-undecaene
CID 134182650
N-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethyl]-6-[4-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethyl-[6-(1H-indol-5-yl)pyrimidin-4-yl]amino]phenyl]pyrimidin-4-amine
CID 135379986
4-[5-[2-(1H-indol-5-yl)ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-N-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-2-amine
CID 138497652
4-[2-[2-(1H-indol-5-yl)ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-N-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-2-amine
CID 138497720
3-[9-[4,6-Bis(8-fluorodibenzothiophen-2-yl)pyrimidin-2-yl]-4a,9a-dihydrocarbazol-3-yl]-9-phenylcarbazole
CID 144597267
4-[4-Phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-6-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-[1]benzothiolo[2,3-c]pyridine
CID 155327304
10-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-pyridin-4-ylphenyl]-2-(fluoromethyl)-1-[(Z)-prop-1-enyl]thieno[3,2-a]carbazole
CID 156552109
5-[4-[4-(4-Fluorophenyl)phenyl]-2-pyridinyl]-[1]benzothiolo[3,2-c]carbazole
CID 163665937

Frequently Asked Questions

What is the IUPAC name of 5H-[1]benzothiolo[3,2-c]carbazole;2-chloro-4-[3-(4-phenylphenyl)phenyl]pyrimidine;5-[4-[3-(4-phenylphenyl)phenyl]pyrimidin-2-yl]-[1]benzothiolo[3,2-c]carbazole?
The IUPAC name of 5H-[1]benzothiolo[3,2-c]carbazole;2-chloro-4-[3-(4-phenylphenyl)phenyl]pyrimidine;5-[4-[3-(4-phenylphenyl)phenyl]pyrimidin-2-yl]-[1]benzothiolo[3,2-c]carbazole (CID 157159896) is 5H-[1]benzothiolo[3,2-c]carbazole;2-chloro-4-[3-(4-phenylphenyl)phenyl]pyrimidine;5-[4-[3-(4-phenylphenyl)phenyl]pyrimidin-2-yl]-[1]benzothiolo[3,2-c]carbazole.
What is the SMILES notation for 5H-[1]benzothiolo[3,2-c]carbazole;2-chloro-4-[3-(4-phenylphenyl)phenyl]pyrimidine;5-[4-[3-(4-phenylphenyl)phenyl]pyrimidin-2-yl]-[1]benzothiolo[3,2-c]carbazole?
The canonical SMILES for 5H-[1]benzothiolo[3,2-c]carbazole;2-chloro-4-[3-(4-phenylphenyl)phenyl]pyrimidine;5-[4-[3-(4-phenylphenyl)phenyl]pyrimidin-2-yl]-[1]benzothiolo[3,2-c]carbazole is Clc1nccc(-c2cccc(-c3ccc(-c4ccccc4)cc3)c2)n1.c1ccc(-c2ccc(-c3cccc(-c4ccnc(-n5c6ccccc6c6c7sc8ccccc8c7ccc65)n4)c3)cc2)cc1.c1ccc2c(c1)[nH]c1ccc3c4ccccc4sc3c12.
What is the InChIKey of 5H-[1]benzothiolo[3,2-c]carbazole;2-chloro-4-[3-(4-phenylphenyl)phenyl]pyrimidine;5-[4-[3-(4-phenylphenyl)phenyl]pyrimidin-2-yl]-[1]benzothiolo[3,2-c]carbazole?
The InChIKey is AMGBCEQYWBVAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H25N3S.C22H15ClN2.C18H11NS/c1-2-9-26(10-3-1)27-17-19-28(20-18-27)29-11-8-12-30(25-29)34-23-24-41-40(42-34)43-35-15-6-4-14-33(35)38-36(43)22-21-32-31-13-5-7-16-37(31)44-39(32)38;23-22-24-14-13-21(25-22)20-8-4-7-19(15-20)18-11-9-17(10-12-18)16-5-2-1-3-6-16;1-3-7-14-13(6-1)17-15(19-14)10-9-12-11-5-2-4-8-16(11)20-18(12)17/h1-25H;1-15H;1-10,19H.
What are the key properties of 5H-[1]benzothiolo[3,2-c]carbazole;2-chloro-4-[3-(4-phenylphenyl)phenyl]pyrimidine;5-[4-[3-(4-phenylphenyl)phenyl]pyrimidin-2-yl]-[1]benzothiolo[3,2-c]carbazole?
5H-[1]benzothiolo[3,2-c]carbazole;2-chloro-4-[3-(4-phenylphenyl)phenyl]pyrimidine;5-[4-[3-(4-phenylphenyl)phenyl]pyrimidin-2-yl]-[1]benzothiolo[3,2-c]carbazole has a molecular weight of 1195.92 g/mol, XLogP of 22.76, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5H-[1]benzothiolo[3,2-c]carbazole;2-chloro-4-[3-(4-phenylphenyl)phenyl]pyrimidine;5-[4-[3-(4-phenylphenyl)phenyl]pyrimidin-2-yl]-[1]benzothiolo[3,2-c]carbazole is sourced from PubChem (CID 157159896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).