12-benzo[h]quinolin-8-yl-[1]benzothiolo[2,3-a]carbazole;12-isoquinolin-6-yl-[1]benzothiolo[2,3-a]carbazole;12-(1,10-phenanthrolin-3-yl)-[1]benzothiolo[2,3-a]carbazole

C88H51N7S3 — CID 158076643

IUPAC12-benzo[h]quinolin-8-yl-[1]benzothiolo[2,3-a]carbazole;12-isoquinolin-6-yl-[1]benzothiolo[2,3-a]carbazole;12-(1,10-phenanthrolin-3-yl)-[1]benzothiolo[2,3-a]carbazole
SMILESc1ccc2c(c1)sc1c2ccc2c3ccccc3n(-c3ccc4cnccc4c3)c21.c1cnc2c(c1)ccc1cc(-n3c4ccccc4c4ccc5c6ccccc6sc5c43)ccc12.c1cnc2c(c1)ccc1cc(-n3c4ccccc4c4ccc5c6ccccc6sc5c43)cnc12
InChIInChI=1S/C31H18N2S.C30H17N3S.C27H16N2S/c1-3-9-27-23(7-1)25-15-16-26-24-8-2-4-10-28(24)34-31(26)30(25)33(27)21-13-14-22-20(18-21)12-11-19-6-5-17-32-29(19)22;1-3-9-25-21(7-1)23-13-14-24-22-8-2-4-10-26(22)34-30(24)29(23)33(25)20-16-19-12-11-18-6-5-15-31-27(18)28(19)32-17-20;1-3-7-24-20(5-1)22-11-12-23-21-6-2-4-8-25(21)30-27(23)26(22)29(24)19-10-9-18-16-28-14-13-17(18)15-19/h1-18H;1-17H;1-16H
InChIKeyFMLKVORSXZCZBL-UHFFFAOYSA-N
MW1302.63 g/mol
LogP24.80
Rot. Bonds3

About 12-benzo[h]quinolin-8-yl-[1]benzothiolo[2,3-a]carbazole;12-isoquinolin-6-yl-[1]benzothiolo[2,3-a]carbazole;12-(1,10-phenanthrolin-3-yl)-[1]benzothiolo[2,3-a]carbazole

12-benzo[h]quinolin-8-yl-[1]benzothiolo[2,3-a]carbazole;12-isoquinolin-6-yl-[1]benzothiolo[2,3-a]carbazole;12-(1,10-phenanthrolin-3-yl)-[1]benzothiolo[2,3-a]carbazole (PubChem CID 158076643) has the molecular formula C88H51N7S3 and a molecular weight of 1302.63 g/mol. Its IUPAC name is 12-benzo[h]quinolin-8-yl-[1]benzothiolo[2,3-a]carbazole;12-isoquinolin-6-yl-[1]benzothiolo[2,3-a]carbazole;12-(1,10-phenanthrolin-3-yl)-[1]benzothiolo[2,3-a]carbazole.

Molecular Properties

Compound Name12-benzo[h]quinolin-8-yl-[1]benzothiolo[2,3-a]carbazole;12-isoquinolin-6-yl-[1]benzothiolo[2,3-a]carbazole;12-(1,10-phenanthrolin-3-yl)-[1]benzothiolo[2,3-a]carbazole
PubChem CID158076643
Molecular FormulaC88H51N7S3
Molecular Weight1302.63 g/mol
Exact Mass1301.34
IUPAC Name12-benzo[h]quinolin-8-yl-[1]benzothiolo[2,3-a]carbazole;12-isoquinolin-6-yl-[1]benzothiolo[2,3-a]carbazole;12-(1,10-phenanthrolin-3-yl)-[1]benzothiolo[2,3-a]carbazole
SMILESc1ccc2c(c1)sc1c2ccc2c3ccccc3n(-c3ccc4cnccc4c3)c21.c1cnc2c(c1)ccc1cc(-n3c4ccccc4c4ccc5c6ccccc6sc5c43)ccc12.c1cnc2c(c1)ccc1cc(-n3c4ccccc4c4ccc5c6ccccc6sc5c43)cnc12
InChIInChI=1S/C31H18N2S.C30H17N3S.C27H16N2S/c1-3-9-27-23(7-1)25-15-16-26-24-8-2-4-10-28(24)34-31(26)30(25)33(27)21-13-14-22-20(18-21)12-11-19-6-5-17-32-29(19)22;1-3-9-25-21(7-1)23-13-14-24-22-8-2-4-10-26(22)34-30(24)29(23)33(25)20-16-19-12-11-18-6-5-15-31-27(18)28(19)32-17-20;1-3-7-24-20(5-1)22-11-12-23-21-6-2-4-8-25(21)30-27(23)26(22)29(24)19-10-9-18-16-28-14-13-17(18)15-19/h1-18H;1-17H;1-16H
InChIKeyFMLKVORSXZCZBL-UHFFFAOYSA-N
XLogP24.80
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms98
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001302.63
LogP ≤ 524.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

22-[7-(3,5-Difluorophenyl)quinolin-3-yl]-8-thia-22-azaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene
CID 90250088
20-[9-[4-(Trifluoromethyl)phenyl]carbazol-3-yl]-10-thia-15,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 123703510
7-[6-[7-[2-(1,10-Phenanthrolin-2-yl)ethynyl]dibenzothiophen-3-yl]triphenylen-1-yl]-2-(1,3,4,5,6,7,8,9,10,11,12-undecafluorotriphenylen-2-yl)-1,10-phenanthroline
CID 129174852
29-([1]benzothiolo[3,2-b]pyridin-8-yl)-7-N,21-N-bis(2,4-difluorophenyl)-7-N,21-N-diphenyl-3,17-dithia-29-azaoctacyclo[24.2.1.02,10.04,9.012,28.015,27.016,24.018,23]nonacosa-1(28),2(10),4(9),5,7,11,13,15,18(23),19,21,24,26-tridecaene-7,21-diamine
CID 130381657
32-[4-[2-(4-Fluorophenyl)-[1]benzothiolo[2,3-b]pyrazin-8-yl]phenyl]-3-thia-32-azaoctacyclo[19.11.0.02,14.04,13.05,10.015,20.022,31.025,30]dotriaconta-1(21),2(14),4(13),5,7,9,11,15,17,19,22(31),23,25,27,29-pentadecaene
CID 132081004
(Z)-N-[(20-fluoro-7-isoquinolin-5-yl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19-decaen-24-yl)methyl]-1-[3-(methylideneamino)-1-benzothiophen-2-yl]-1-phenylmethanimine
CID 145407845
9-[3,4,6,7,8,9-Hexakis-phenyl-2-[8-(trifluoromethyl)-1,5-naphthyridin-4-yl]dibenzothiophen-1-yl]carbazole
CID 146562799
5-[2-[3-([1]Benzothiolo[3,2-c]carbazol-5-yl)pyridin-2-yl]-3-(trifluoromethyl)phenyl]-10-[12-phenyl-5-[2-[2-(12-phenylindolo[3,2-c]carbazol-5-yl)-6-(trifluoromethyl)phenyl]pyridin-3-yl]indolo[3,2-c]carbazol-10-yl]-[1]benzothiolo[3,2-c]carbazole
CID 156282580
12-[2-([1]Benzothiolo[2,3-a]carbazol-12-yl)-4-(2,6-difluorophenyl)-5-methylphenyl]-[1]benzothiolo[2,3-a]carbazole;9-[2-[3,6-bis(2-phenyl-3-pyridinyl)carbazol-9-yl]-4-(2,6-difluorophenyl)-5-methylphenyl]-3,6-bis(2-phenyl-3-pyridinyl)carbazole;12-[4-(2,6-difluorophenyl)-2-(11-phenylindolo[2,3-a]carbazol-12-yl)-5-(trifluoromethyl)phenyl]-11-phenylindolo[2,3-a]carbazole;12-[4-(2,6-difluorophenyl)-2-(5-phenylindolo[3,2-c]carbazol-12-yl)-5-(trifluoromethyl)phenyl]-5-phenylindolo[3,2-c]carbazole
CID 157676979
CID 159272117
CID 159272117
2-(4-Dibenzothiophen-2-ylphenyl)-4,7-bis(trifluoromethyl)-1,10-phenanthroline;2-(4-dibenzothiophen-4-ylphenyl)-4,7-bis(trifluoromethyl)-1,10-phenanthroline;2-(4-dibenzothiophen-2-ylphenyl)-4,7-diphenyl-1,10-phenanthroline;2-(4-dibenzothiophen-4-ylphenyl)-4,7-diphenyl-1,10-phenanthroline;2-(4-dibenzothiophen-2-ylphenyl)-4,7,9-triphenyl-1,10-phenanthroline;2-(4-dibenzothiophen-4-ylphenyl)-4,7,9-triphenyl-1,10-phenanthroline;2-[3,5-di(dibenzothiophen-2-yl)phenyl]-5,6-difluoro-1,10-phenanthroline;2-[3,5-di(dibenzothiophen-4-yl)phenyl]-5,6-difluoro-1,10-phenanthroline
CID 159348167
methylidene-[8-[methylidene(diphenyl)-lambda5-phosphanyl]-4,7-diphenyl-1,10-phenanthrolin-3-yl]-diphenyl-lambda5-phosphane;methylidene-[(2E)-2-[4-[methylidene(diphenyl)-lambda5-phosphanyl]-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]-diphenyl-lambda5-phosphane;methylidene-[4-[7-[4-[methylidene(diphenyl)-lambda5-phosphanyl]phenyl]-1,10-phenanthrolin-4-yl]phenyl]-diphenyl-lambda5-phosphane;methylidene-[3-[6-[3-[methylidene(diphenyl)-lambda5-phosphanyl]phenyl]-9-phenylcarbazol-3-yl]phenyl]-diphenyl-lambda5-phosphane;methylidene-[5-[5-[methylidene(diphenyl)-lambda5-phosphanyl]thiophen-2-yl]thiophen-2-yl]-diphenyl-lambda5-phosphane;methylidene-[4-[2-methyl-4-[methylidene(diphenyl)-lambda5-phosphanyl]phenyl]-3-(trifluoromethyl)phenyl]-diphenyl-lambda5-phosphane
CID 159372587

Frequently Asked Questions

What is the IUPAC name of 12-benzo[h]quinolin-8-yl-[1]benzothiolo[2,3-a]carbazole;12-isoquinolin-6-yl-[1]benzothiolo[2,3-a]carbazole;12-(1,10-phenanthrolin-3-yl)-[1]benzothiolo[2,3-a]carbazole?
The IUPAC name of 12-benzo[h]quinolin-8-yl-[1]benzothiolo[2,3-a]carbazole;12-isoquinolin-6-yl-[1]benzothiolo[2,3-a]carbazole;12-(1,10-phenanthrolin-3-yl)-[1]benzothiolo[2,3-a]carbazole (CID 158076643) is 12-benzo[h]quinolin-8-yl-[1]benzothiolo[2,3-a]carbazole;12-isoquinolin-6-yl-[1]benzothiolo[2,3-a]carbazole;12-(1,10-phenanthrolin-3-yl)-[1]benzothiolo[2,3-a]carbazole.
What is the SMILES notation for 12-benzo[h]quinolin-8-yl-[1]benzothiolo[2,3-a]carbazole;12-isoquinolin-6-yl-[1]benzothiolo[2,3-a]carbazole;12-(1,10-phenanthrolin-3-yl)-[1]benzothiolo[2,3-a]carbazole?
The canonical SMILES for 12-benzo[h]quinolin-8-yl-[1]benzothiolo[2,3-a]carbazole;12-isoquinolin-6-yl-[1]benzothiolo[2,3-a]carbazole;12-(1,10-phenanthrolin-3-yl)-[1]benzothiolo[2,3-a]carbazole is c1ccc2c(c1)sc1c2ccc2c3ccccc3n(-c3ccc4cnccc4c3)c21.c1cnc2c(c1)ccc1cc(-n3c4ccccc4c4ccc5c6ccccc6sc5c43)ccc12.c1cnc2c(c1)ccc1cc(-n3c4ccccc4c4ccc5c6ccccc6sc5c43)cnc12.
What is the InChIKey of 12-benzo[h]quinolin-8-yl-[1]benzothiolo[2,3-a]carbazole;12-isoquinolin-6-yl-[1]benzothiolo[2,3-a]carbazole;12-(1,10-phenanthrolin-3-yl)-[1]benzothiolo[2,3-a]carbazole?
The InChIKey is FMLKVORSXZCZBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H18N2S.C30H17N3S.C27H16N2S/c1-3-9-27-23(7-1)25-15-16-26-24-8-2-4-10-28(24)34-31(26)30(25)33(27)21-13-14-22-20(18-21)12-11-19-6-5-17-32-29(19)22;1-3-9-25-21(7-1)23-13-14-24-22-8-2-4-10-26(22)34-30(24)29(23)33(25)20-16-19-12-11-18-6-5-15-31-27(18)28(19)32-17-20;1-3-7-24-20(5-1)22-11-12-23-21-6-2-4-8-25(21)30-27(23)26(22)29(24)19-10-9-18-16-28-14-13-17(18)15-19/h1-18H;1-17H;1-16H.
What are the key properties of 12-benzo[h]quinolin-8-yl-[1]benzothiolo[2,3-a]carbazole;12-isoquinolin-6-yl-[1]benzothiolo[2,3-a]carbazole;12-(1,10-phenanthrolin-3-yl)-[1]benzothiolo[2,3-a]carbazole?
12-benzo[h]quinolin-8-yl-[1]benzothiolo[2,3-a]carbazole;12-isoquinolin-6-yl-[1]benzothiolo[2,3-a]carbazole;12-(1,10-phenanthrolin-3-yl)-[1]benzothiolo[2,3-a]carbazole has a molecular weight of 1302.63 g/mol, XLogP of 24.80, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 12-benzo[h]quinolin-8-yl-[1]benzothiolo[2,3-a]carbazole;12-isoquinolin-6-yl-[1]benzothiolo[2,3-a]carbazole;12-(1,10-phenanthrolin-3-yl)-[1]benzothiolo[2,3-a]carbazole is sourced from PubChem (CID 158076643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).