5-(4-chloroquinolin-2-yl)-[1]benzothiolo[3,2-c]carbazole;(4-phenylphenyl)boronic acid;5-[4-(4-phenylphenyl)quinolin-2-yl]-[1]benzothiolo[3,2-c]carbazole

C78H50BClN4O2S2 — CID 161408850

IUPAC5-(4-chloroquinolin-2-yl)-[1]benzothiolo[3,2-c]carbazole;(4-phenylphenyl)boronic acid;5-[4-(4-phenylphenyl)quinolin-2-yl]-[1]benzothiolo[3,2-c]carbazole
SMILESClc1cc(-n2c3ccccc3c3c4sc5ccccc5c4ccc32)nc2ccccc12.OB(O)c1ccc(-c2ccccc2)cc1.c1ccc(-c2ccc(-c3cc(-n4c5ccccc5c5c6sc7ccccc7c6ccc54)nc4ccccc34)cc2)cc1
InChIInChI=1S/C39H24N2S.C27H15ClN2S.C12H11BO2/c1-2-10-25(11-3-1)26-18-20-27(21-19-26)32-24-37(40-33-15-7-4-12-28(32)33)41-34-16-8-5-14-31(34)38-35(41)23-22-30-29-13-6-9-17-36(29)42-39(30)38;28-20-15-25(29-21-10-4-1-8-18(20)21)30-22-11-5-2-9-19(22)26-23(30)14-13-17-16-7-3-6-12-24(16)31-27(17)26;14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-24H;1-15H;1-9,14-15H
InChIKeyVVFALNZKMADDDS-UHFFFAOYSA-N
MW1185.68 g/mol
LogP20.42
Rot. Bonds6

About 5-(4-chloroquinolin-2-yl)-[1]benzothiolo[3,2-c]carbazole;(4-phenylphenyl)boronic acid;5-[4-(4-phenylphenyl)quinolin-2-yl]-[1]benzothiolo[3,2-c]carbazole

5-(4-chloroquinolin-2-yl)-[1]benzothiolo[3,2-c]carbazole;(4-phenylphenyl)boronic acid;5-[4-(4-phenylphenyl)quinolin-2-yl]-[1]benzothiolo[3,2-c]carbazole (PubChem CID 161408850) has the molecular formula C78H50BClN4O2S2 and a molecular weight of 1185.68 g/mol. Its IUPAC name is 5-(4-chloroquinolin-2-yl)-[1]benzothiolo[3,2-c]carbazole;(4-phenylphenyl)boronic acid;5-[4-(4-phenylphenyl)quinolin-2-yl]-[1]benzothiolo[3,2-c]carbazole.

Molecular Properties

Compound Name5-(4-chloroquinolin-2-yl)-[1]benzothiolo[3,2-c]carbazole;(4-phenylphenyl)boronic acid;5-[4-(4-phenylphenyl)quinolin-2-yl]-[1]benzothiolo[3,2-c]carbazole
PubChem CID161408850
Molecular FormulaC78H50BClN4O2S2
Molecular Weight1185.68 g/mol
Exact Mass1184.32
IUPAC Name5-(4-chloroquinolin-2-yl)-[1]benzothiolo[3,2-c]carbazole;(4-phenylphenyl)boronic acid;5-[4-(4-phenylphenyl)quinolin-2-yl]-[1]benzothiolo[3,2-c]carbazole
SMILESClc1cc(-n2c3ccccc3c3c4sc5ccccc5c4ccc32)nc2ccccc12.OB(O)c1ccc(-c2ccccc2)cc1.c1ccc(-c2ccc(-c3cc(-n4c5ccccc5c5c6sc7ccccc7c6ccc54)nc4ccccc34)cc2)cc1
InChIInChI=1S/C39H24N2S.C27H15ClN2S.C12H11BO2/c1-2-10-25(11-3-1)26-18-20-27(21-19-26)32-24-37(40-33-15-7-4-12-28(32)33)41-34-16-8-5-14-31(34)38-35(41)23-22-30-29-13-6-9-17-36(29)42-39(30)38;28-20-15-25(29-21-10-4-1-8-18(20)21)30-22-11-5-2-9-19(22)26-23(30)14-13-17-16-7-3-6-12-24(16)31-27(17)26;14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-24H;1-15H;1-9,14-15H
InChIKeyVVFALNZKMADDDS-UHFFFAOYSA-N
XLogP20.42
TPSA76.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001185.68
LogP ≤ 520.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-(4-chloroquinolin-2-yl)-[1]benzothiolo[3,2-c]carbazole;(4-phenylphenyl)boronic acid;5-[4-(4-phenylphenyl)quinolin-2-yl]-[1]benzothiolo[3,2-c]carbazole with MolForge

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Related Compounds

[4-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]boronic acid
CID 71235174
9-[4-(2,5-diphenylphenyl)phenyl]-23-thia-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene
CID 122466058
5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-2-yl]-[1]benzothiolo[3,2-c]carbazole
CID 130265922
5-[4-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-[1]benzothiolo[3,2-c]carbazole
CID 146281101
19-phenyl-15-[3-(4-phenylquinolin-2-yl)phenyl]-4-thia-15,19-diazaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,20,22,24,26-dodecaene
CID 129141877
18-phenyl-22-(4-phenylquinolin-2-yl)-3-thia-18,22-diazaoctacyclo[15.14.0.02,14.04,13.07,12.019,31.021,29.023,28]hentriaconta-1(17),2(14),4(13),5,7,9,11,15,19(31),20,23,25,27,29-tetradecaene
CID 129141866
5-(2,3-diphenylquinoxalin-6-yl)-[1]benzothiolo[3,2-c]carbazole
CID 138467912
5-[3-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 139496961
5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-fluorophenyl)phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 170267952
N-[4-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)naphthalen-1-yl]phenyl]-4-naphthalen-2-yl-N-phenylaniline
CID 135164558
5-(4-dibenzothiophen-4-ylphenyl)-11-phenyl-[1]benzothiolo[3,2-c]carbazole;2-phenyl-5-[4-(9-phenylcarbazol-3-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 158127290
9-[4-(2,5-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-phenyl-[1]benzothiolo[3,2-c]carbazole
CID 153459765

Frequently Asked Questions

What is the IUPAC name of 5-(4-chloroquinolin-2-yl)-[1]benzothiolo[3,2-c]carbazole;(4-phenylphenyl)boronic acid;5-[4-(4-phenylphenyl)quinolin-2-yl]-[1]benzothiolo[3,2-c]carbazole?
The IUPAC name of 5-(4-chloroquinolin-2-yl)-[1]benzothiolo[3,2-c]carbazole;(4-phenylphenyl)boronic acid;5-[4-(4-phenylphenyl)quinolin-2-yl]-[1]benzothiolo[3,2-c]carbazole (CID 161408850) is 5-(4-chloroquinolin-2-yl)-[1]benzothiolo[3,2-c]carbazole;(4-phenylphenyl)boronic acid;5-[4-(4-phenylphenyl)quinolin-2-yl]-[1]benzothiolo[3,2-c]carbazole.
What is the SMILES notation for 5-(4-chloroquinolin-2-yl)-[1]benzothiolo[3,2-c]carbazole;(4-phenylphenyl)boronic acid;5-[4-(4-phenylphenyl)quinolin-2-yl]-[1]benzothiolo[3,2-c]carbazole?
The canonical SMILES for 5-(4-chloroquinolin-2-yl)-[1]benzothiolo[3,2-c]carbazole;(4-phenylphenyl)boronic acid;5-[4-(4-phenylphenyl)quinolin-2-yl]-[1]benzothiolo[3,2-c]carbazole is Clc1cc(-n2c3ccccc3c3c4sc5ccccc5c4ccc32)nc2ccccc12.OB(O)c1ccc(-c2ccccc2)cc1.c1ccc(-c2ccc(-c3cc(-n4c5ccccc5c5c6sc7ccccc7c6ccc54)nc4ccccc34)cc2)cc1.
What is the InChIKey of 5-(4-chloroquinolin-2-yl)-[1]benzothiolo[3,2-c]carbazole;(4-phenylphenyl)boronic acid;5-[4-(4-phenylphenyl)quinolin-2-yl]-[1]benzothiolo[3,2-c]carbazole?
The InChIKey is VVFALNZKMADDDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H24N2S.C27H15ClN2S.C12H11BO2/c1-2-10-25(11-3-1)26-18-20-27(21-19-26)32-24-37(40-33-15-7-4-12-28(32)33)41-34-16-8-5-14-31(34)38-35(41)23-22-30-29-13-6-9-17-36(29)42-39(30)38;28-20-15-25(29-21-10-4-1-8-18(20)21)30-22-11-5-2-9-19(22)26-23(30)14-13-17-16-7-3-6-12-24(16)31-27(17)26;14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-24H;1-15H;1-9,14-15H.
What are the key properties of 5-(4-chloroquinolin-2-yl)-[1]benzothiolo[3,2-c]carbazole;(4-phenylphenyl)boronic acid;5-[4-(4-phenylphenyl)quinolin-2-yl]-[1]benzothiolo[3,2-c]carbazole?
5-(4-chloroquinolin-2-yl)-[1]benzothiolo[3,2-c]carbazole;(4-phenylphenyl)boronic acid;5-[4-(4-phenylphenyl)quinolin-2-yl]-[1]benzothiolo[3,2-c]carbazole has a molecular weight of 1185.68 g/mol, XLogP of 20.42, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloroquinolin-2-yl)-[1]benzothiolo[3,2-c]carbazole;(4-phenylphenyl)boronic acid;5-[4-(4-phenylphenyl)quinolin-2-yl]-[1]benzothiolo[3,2-c]carbazole is sourced from PubChem (CID 161408850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).