5-[3-(3,4-dihydro-[1]benzothiolo[3,2-c]carbazol-5-yl)-5-(4-imidazo[1,2-a]pyridin-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-c]carbazole

C55H34N4S2 — CID 66585312

IUPAC5-[3-(3,4-dihydro-[1]benzothiolo[3,2-c]carbazol-5-yl)-5-(4-imidazo[1,2-a]pyridin-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-c]carbazole
SMILESC1=Cc2c(n(-c3cc(-c4ccc(-c5cn6ccccc6n5)cc4)cc(-n4c5ccccc5c5c6sc7ccccc7c6ccc54)c3)c3ccc4c5ccccc5sc4c23)CC1
InChIInChI=1S/C55H34N4S2/c1-5-15-45-42(13-1)52-47(26-24-40-38-11-3-7-17-49(38)60-54(40)52)58(45)36-29-35(33-20-22-34(23-21-33)44-32-57-28-10-9-19-51(57)56-44)30-37(31-36)59-46-16-6-2-14-43(46)53-48(59)27-25-41-39-12-4-8-18-50(39)61-55(41)53/h1-5,7-15,17-32H,6,16H2
InChIKeyPVVDEGKPQYEXJQ-UHFFFAOYSA-N
MW815.04 g/mol
LogP15.40
Rot. Bonds4

About 5-[3-(3,4-dihydro-[1]benzothiolo[3,2-c]carbazol-5-yl)-5-(4-imidazo[1,2-a]pyridin-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-c]carbazole

5-[3-(3,4-dihydro-[1]benzothiolo[3,2-c]carbazol-5-yl)-5-(4-imidazo[1,2-a]pyridin-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-c]carbazole (PubChem CID 66585312) has the molecular formula C55H34N4S2 and a molecular weight of 815.04 g/mol. Its IUPAC name is 5-[3-(3,4-dihydro-[1]benzothiolo[3,2-c]carbazol-5-yl)-5-(4-imidazo[1,2-a]pyridin-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-c]carbazole.

Molecular Properties

Compound Name5-[3-(3,4-dihydro-[1]benzothiolo[3,2-c]carbazol-5-yl)-5-(4-imidazo[1,2-a]pyridin-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-c]carbazole
PubChem CID66585312
Molecular FormulaC55H34N4S2
Molecular Weight815.04 g/mol
Exact Mass814.22
IUPAC Name5-[3-(3,4-dihydro-[1]benzothiolo[3,2-c]carbazol-5-yl)-5-(4-imidazo[1,2-a]pyridin-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-c]carbazole
SMILESC1=Cc2c(n(-c3cc(-c4ccc(-c5cn6ccccc6n5)cc4)cc(-n4c5ccccc5c5c6sc7ccccc7c6ccc54)c3)c3ccc4c5ccccc5sc4c23)CC1
InChIInChI=1S/C55H34N4S2/c1-5-15-45-42(13-1)52-47(26-24-40-38-11-3-7-17-49(38)60-54(40)52)58(45)36-29-35(33-20-22-34(23-21-33)44-32-57-28-10-9-19-51(57)56-44)30-37(31-36)59-46-16-6-2-14-43(46)53-48(59)27-25-41-39-12-4-8-18-50(39)61-55(41)53/h1-5,7-15,17-32H,6,16H2
InChIKeyPVVDEGKPQYEXJQ-UHFFFAOYSA-N
XLogP15.40
TPSA27.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.04
LogP ≤ 515.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[3-(3,4-dihydro-[1]benzothiolo[3,2-c]carbazol-5-yl)-5-(4-imidazo[1,2-a]pyridin-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-c]carbazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(3,4-dihydro-[1]benzothiolo[3,2-c]carbazol-5-yl)-5-(4-imidazo[1,2-a]pyridin-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-c]carbazole?
The IUPAC name of 5-[3-(3,4-dihydro-[1]benzothiolo[3,2-c]carbazol-5-yl)-5-(4-imidazo[1,2-a]pyridin-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-c]carbazole (CID 66585312) is 5-[3-(3,4-dihydro-[1]benzothiolo[3,2-c]carbazol-5-yl)-5-(4-imidazo[1,2-a]pyridin-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-c]carbazole.
What is the SMILES notation for 5-[3-(3,4-dihydro-[1]benzothiolo[3,2-c]carbazol-5-yl)-5-(4-imidazo[1,2-a]pyridin-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-c]carbazole?
The canonical SMILES for 5-[3-(3,4-dihydro-[1]benzothiolo[3,2-c]carbazol-5-yl)-5-(4-imidazo[1,2-a]pyridin-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-c]carbazole is C1=Cc2c(n(-c3cc(-c4ccc(-c5cn6ccccc6n5)cc4)cc(-n4c5ccccc5c5c6sc7ccccc7c6ccc54)c3)c3ccc4c5ccccc5sc4c23)CC1.
What is the InChIKey of 5-[3-(3,4-dihydro-[1]benzothiolo[3,2-c]carbazol-5-yl)-5-(4-imidazo[1,2-a]pyridin-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-c]carbazole?
The InChIKey is PVVDEGKPQYEXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H34N4S2/c1-5-15-45-42(13-1)52-47(26-24-40-38-11-3-7-17-49(38)60-54(40)52)58(45)36-29-35(33-20-22-34(23-21-33)44-32-57-28-10-9-19-51(57)56-44)30-37(31-36)59-46-16-6-2-14-43(46)53-48(59)27-25-41-39-12-4-8-18-50(39)61-55(41)53/h1-5,7-15,17-32H,6,16H2.
What are the key properties of 5-[3-(3,4-dihydro-[1]benzothiolo[3,2-c]carbazol-5-yl)-5-(4-imidazo[1,2-a]pyridin-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-c]carbazole?
5-[3-(3,4-dihydro-[1]benzothiolo[3,2-c]carbazol-5-yl)-5-(4-imidazo[1,2-a]pyridin-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-c]carbazole has a molecular weight of 815.04 g/mol, XLogP of 15.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3,4-dihydro-[1]benzothiolo[3,2-c]carbazol-5-yl)-5-(4-imidazo[1,2-a]pyridin-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-c]carbazole is sourced from PubChem (CID 66585312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).