2-(4a,9b-dihydrodibenzothiophen-4-yl)-5-[4-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)-6,7-dihydroquinazolin-2-yl]-1,2,3,4,10,11-hexahydro-[1]benzothiolo[3,2-c]carbazole

C56H44N4S2 — CID 67149693

IUPAC2-(4a,9b-dihydrodibenzothiophen-4-yl)-5-[4-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)-6,7-dihydroquinazolin-2-yl]-1,2,3,4,10,11-hexahydro-[1]benzothiolo[3,2-c]carbazole
SMILESC1=CCC(n2c3ccccc3c3cc(-c4nc(-n5c6c(c7c8sc9c(c8ccc75)C=CCC9)CC(C5=CC=CC7c8ccccc8SC57)CC6)nc5c4=CCCC=5)ccc32)C=C1
InChIInChI=1S/C56H44N4S2/c1-2-13-35(14-3-1)59-46-22-9-5-15-37(46)43-32-34(26-29-47(43)59)53-42-18-4-8-21-45(42)57-56(58-53)60-48-28-25-33(36-19-12-20-40-38-16-6-10-23-50(38)61-54(36)40)31-44(48)52-49(60)30-27-41-39-17-7-11-24-51(39)62-55(41)52/h1-3,5-7,9-10,12-13,15-23,26-27,29-30,32-33,35,40,54H,4,8,11,14,24-25,28,31H2
InChIKeyPAUGOTAISPUADY-UHFFFAOYSA-N
MW837.13 g/mol
LogP12.64
Rot. Bonds4

About 2-(4a,9b-dihydrodibenzothiophen-4-yl)-5-[4-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)-6,7-dihydroquinazolin-2-yl]-1,2,3,4,10,11-hexahydro-[1]benzothiolo[3,2-c]carbazole

2-(4a,9b-dihydrodibenzothiophen-4-yl)-5-[4-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)-6,7-dihydroquinazolin-2-yl]-1,2,3,4,10,11-hexahydro-[1]benzothiolo[3,2-c]carbazole (PubChem CID 67149693) has the molecular formula C56H44N4S2 and a molecular weight of 837.13 g/mol. Its IUPAC name is 2-(4a,9b-dihydrodibenzothiophen-4-yl)-5-[4-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)-6,7-dihydroquinazolin-2-yl]-1,2,3,4,10,11-hexahydro-[1]benzothiolo[3,2-c]carbazole.

Molecular Properties

Compound Name2-(4a,9b-dihydrodibenzothiophen-4-yl)-5-[4-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)-6,7-dihydroquinazolin-2-yl]-1,2,3,4,10,11-hexahydro-[1]benzothiolo[3,2-c]carbazole
PubChem CID67149693
Molecular FormulaC56H44N4S2
Molecular Weight837.13 g/mol
Exact Mass836.30
IUPAC Name2-(4a,9b-dihydrodibenzothiophen-4-yl)-5-[4-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)-6,7-dihydroquinazolin-2-yl]-1,2,3,4,10,11-hexahydro-[1]benzothiolo[3,2-c]carbazole
SMILESC1=CCC(n2c3ccccc3c3cc(-c4nc(-n5c6c(c7c8sc9c(c8ccc75)C=CCC9)CC(C5=CC=CC7c8ccccc8SC57)CC6)nc5c4=CCCC=5)ccc32)C=C1
InChIInChI=1S/C56H44N4S2/c1-2-13-35(14-3-1)59-46-22-9-5-15-37(46)43-32-34(26-29-47(43)59)53-42-18-4-8-21-45(42)57-56(58-53)60-48-28-25-33(36-19-12-20-40-38-16-6-10-23-50(38)61-54(36)40)31-44(48)52-49(60)30-27-41-39-17-7-11-24-51(39)62-55(41)52/h1-3,5-7,9-10,12-13,15-23,26-27,29-30,32-33,35,40,54H,4,8,11,14,24-25,28,31H2
InChIKeyPAUGOTAISPUADY-UHFFFAOYSA-N
XLogP12.64
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.13
LogP ≤ 512.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(4a,9b-dihydrodibenzothiophen-4-yl)-5-[4-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)-6,7-dihydroquinazolin-2-yl]-1,2,3,4,10,11-hexahydro-[1]benzothiolo[3,2-c]carbazole with MolForge

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Related Compounds

3-Dibenzothiophen-4-yl-9-[3-[5-(3-dibenzothiophen-4-ylcarbazol-9-yl)-2-fluorophenyl]-4-fluorophenyl]carbazole
CID 71004833
3-Dibenzothiophen-4-yl-9-[3-[5-(3-dibenzothiophen-4-ylcarbazol-9-yl)-2-fluorophenyl]phenyl]carbazole
CID 71004837
3-Dibenzothiophen-4-yl-9-[4-(3-dibenzothiophen-4-ylcarbazol-9-yl)-2-fluorophenyl]carbazole
CID 71004845
N-[4-[9-(6-fluoro-2-pyridinyl)carbazol-3-yl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 90195054
N-[4-[5-(3-fluoro-2-pyridinyl)-12-phenylindolo[3,2-c]carbazol-2-yl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 90195086
N-[4-[5-(6-fluoro-2-pyridinyl)-12-phenylindolo[3,2-c]carbazol-2-yl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 90195089
3-[9-[4,6-Bis(6-fluorodibenzothiophen-4-yl)pyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole
CID 121276750
3-[9-[6-(6-Fluorodibenzothiophen-4-yl)-2-pyridinyl]carbazol-3-yl]-9-phenylcarbazole
CID 121276751
3-[9-[4,6-Bis(6-fluorodibenzothiophen-4-yl)-1,3,5-triazin-2-yl]carbazol-3-yl]-9-phenylcarbazole
CID 121276755
8-Fluoro-6-[9-(9-fluoropyren-4-yl)carbazol-3-yl]-12-(1-phenylindol-2-yl)-[1]benzothiolo[3,2-a]carbazole
CID 134530388
5-[2-[2-([1]Benzothiolo[3,2-c]carbazol-5-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 138554501
5-[2-[2-([1]Benzothiolo[3,2-c]carbazol-5-yl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 138554515

Frequently Asked Questions

What is the IUPAC name of 2-(4a,9b-dihydrodibenzothiophen-4-yl)-5-[4-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)-6,7-dihydroquinazolin-2-yl]-1,2,3,4,10,11-hexahydro-[1]benzothiolo[3,2-c]carbazole?
The IUPAC name of 2-(4a,9b-dihydrodibenzothiophen-4-yl)-5-[4-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)-6,7-dihydroquinazolin-2-yl]-1,2,3,4,10,11-hexahydro-[1]benzothiolo[3,2-c]carbazole (CID 67149693) is 2-(4a,9b-dihydrodibenzothiophen-4-yl)-5-[4-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)-6,7-dihydroquinazolin-2-yl]-1,2,3,4,10,11-hexahydro-[1]benzothiolo[3,2-c]carbazole.
What is the SMILES notation for 2-(4a,9b-dihydrodibenzothiophen-4-yl)-5-[4-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)-6,7-dihydroquinazolin-2-yl]-1,2,3,4,10,11-hexahydro-[1]benzothiolo[3,2-c]carbazole?
The canonical SMILES for 2-(4a,9b-dihydrodibenzothiophen-4-yl)-5-[4-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)-6,7-dihydroquinazolin-2-yl]-1,2,3,4,10,11-hexahydro-[1]benzothiolo[3,2-c]carbazole is C1=CCC(n2c3ccccc3c3cc(-c4nc(-n5c6c(c7c8sc9c(c8ccc75)C=CCC9)CC(C5=CC=CC7c8ccccc8SC57)CC6)nc5c4=CCCC=5)ccc32)C=C1.
What is the InChIKey of 2-(4a,9b-dihydrodibenzothiophen-4-yl)-5-[4-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)-6,7-dihydroquinazolin-2-yl]-1,2,3,4,10,11-hexahydro-[1]benzothiolo[3,2-c]carbazole?
The InChIKey is PAUGOTAISPUADY-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H44N4S2/c1-2-13-35(14-3-1)59-46-22-9-5-15-37(46)43-32-34(26-29-47(43)59)53-42-18-4-8-21-45(42)57-56(58-53)60-48-28-25-33(36-19-12-20-40-38-16-6-10-23-50(38)61-54(36)40)31-44(48)52-49(60)30-27-41-39-17-7-11-24-51(39)62-55(41)52/h1-3,5-7,9-10,12-13,15-23,26-27,29-30,32-33,35,40,54H,4,8,11,14,24-25,28,31H2.
What are the key properties of 2-(4a,9b-dihydrodibenzothiophen-4-yl)-5-[4-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)-6,7-dihydroquinazolin-2-yl]-1,2,3,4,10,11-hexahydro-[1]benzothiolo[3,2-c]carbazole?
2-(4a,9b-dihydrodibenzothiophen-4-yl)-5-[4-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)-6,7-dihydroquinazolin-2-yl]-1,2,3,4,10,11-hexahydro-[1]benzothiolo[3,2-c]carbazole has a molecular weight of 837.13 g/mol, XLogP of 12.64, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4a,9b-dihydrodibenzothiophen-4-yl)-5-[4-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)-6,7-dihydroquinazolin-2-yl]-1,2,3,4,10,11-hexahydro-[1]benzothiolo[3,2-c]carbazole is sourced from PubChem (CID 67149693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).