5-[3-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-[1]benzothiolo[2,3-c]isoquinoline

C45H27N3S — CID 129134329

IUPAC5-[3-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-[1]benzothiolo[2,3-c]isoquinoline
SMILESc1ccc(-n2c3ccccc3c3ccc4c5ccccc5n(-c5cccc(-c6nc7sc8ccccc8c7c7ccccc67)c5)c4c32)cc1
InChIInChI=1S/C45H27N3S/c1-2-14-29(15-3-1)47-38-22-9-6-17-31(38)35-25-26-36-32-18-7-10-23-39(32)48(44(36)43(35)47)30-16-12-13-28(27-30)42-34-20-5-4-19-33(34)41-37-21-8-11-24-40(37)49-45(41)46-42/h1-27H
InChIKeyYUFKAKXGSJBEOB-UHFFFAOYSA-N
MW641.80 g/mol
LogP12.46
Rot. Bonds3

About 5-[3-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-[1]benzothiolo[2,3-c]isoquinoline

5-[3-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-[1]benzothiolo[2,3-c]isoquinoline (PubChem CID 129134329) has the molecular formula C45H27N3S and a molecular weight of 641.80 g/mol. Its IUPAC name is 5-[3-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-[1]benzothiolo[2,3-c]isoquinoline.

Molecular Properties

Compound Name5-[3-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-[1]benzothiolo[2,3-c]isoquinoline
PubChem CID129134329
Molecular FormulaC45H27N3S
Molecular Weight641.80 g/mol
Exact Mass641.19
IUPAC Name5-[3-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-[1]benzothiolo[2,3-c]isoquinoline
SMILESc1ccc(-n2c3ccccc3c3ccc4c5ccccc5n(-c5cccc(-c6nc7sc8ccccc8c7c7ccccc67)c5)c4c32)cc1
InChIInChI=1S/C45H27N3S/c1-2-14-29(15-3-1)47-38-22-9-6-17-31(38)35-25-26-36-32-18-7-10-23-39(32)48(44(36)43(35)47)30-16-12-13-28(27-30)42-34-20-5-4-19-33(34)41-37-21-8-11-24-40(37)49-45(41)46-42/h1-27H
InChIKeyYUFKAKXGSJBEOB-UHFFFAOYSA-N
XLogP12.46
TPSA22.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.80
LogP ≤ 512.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-phenyl-4-[3-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 130334070
[3-([1]benzothiolo[2,3-c]isoquinolin-5-yl)phenyl]-triphenylsilane;5-[3-(10-phenylanthracen-9-yl)phenyl]-[1]benzothiolo[2,3-c]isoquinoline;5-[3-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-[1]benzothiolo[2,3-c]isoquinoline
CID 158363264
12-[3-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 130334120
5-[4-[2-(3-carbazol-9-ylphenyl)-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]-[1]benzothiolo[2,3-c]isoquinoline
CID 163531821
5-[4-[2-(3-carbazol-9-ylphenyl)-6-naphthalen-2-ylpyrimidin-4-yl]phenyl]-[1]benzothiolo[2,3-c]isoquinoline;5-[3-[6-(4-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-[1]benzothiolo[2,3-c]isoquinoline;5-[4-[4-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-[1]benzothiolo[2,3-c]isoquinoline;5-[4-[6-(4-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-[1]benzothiolo[2,3-c]isoquinoline
CID 163642771
12-[3-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl]-[1]benzofuro[2,3-a]carbazole
CID 130333532
12-[3-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 167192716
24-[3-(2-chloro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene
CID 130222700
12-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 164960183
12-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-11-(4-phenylphenyl)indolo[2,3-a]carbazole
CID 147484306
12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-20-phenyl-9-thia-11,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene
CID 170064208
12-[3-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-11-(4-phenylphenyl)indolo[2,3-a]carbazole;12-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-11-(4-phenylphenyl)indolo[2,3-a]carbazole
CID 159601446

Frequently Asked Questions

What is the IUPAC name of 5-[3-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-[1]benzothiolo[2,3-c]isoquinoline?
The IUPAC name of 5-[3-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-[1]benzothiolo[2,3-c]isoquinoline (CID 129134329) is 5-[3-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-[1]benzothiolo[2,3-c]isoquinoline.
What is the SMILES notation for 5-[3-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-[1]benzothiolo[2,3-c]isoquinoline?
The canonical SMILES for 5-[3-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-[1]benzothiolo[2,3-c]isoquinoline is c1ccc(-n2c3ccccc3c3ccc4c5ccccc5n(-c5cccc(-c6nc7sc8ccccc8c7c7ccccc67)c5)c4c32)cc1.
What is the InChIKey of 5-[3-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-[1]benzothiolo[2,3-c]isoquinoline?
The InChIKey is YUFKAKXGSJBEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N3S/c1-2-14-29(15-3-1)47-38-22-9-6-17-31(38)35-25-26-36-32-18-7-10-23-39(32)48(44(36)43(35)47)30-16-12-13-28(27-30)42-34-20-5-4-19-33(34)41-37-21-8-11-24-40(37)49-45(41)46-42/h1-27H.
What are the key properties of 5-[3-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-[1]benzothiolo[2,3-c]isoquinoline?
5-[3-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-[1]benzothiolo[2,3-c]isoquinoline has a molecular weight of 641.80 g/mol, XLogP of 12.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-[1]benzothiolo[2,3-c]isoquinoline is sourced from PubChem (CID 129134329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).