12-cyclohexa-1,5-dien-1-yl-2-(8,9-dihydrodibenzothiophen-4-yl)-5-[4-(4-phenylphenyl)-6,7-dihydroquinazolin-2-yl]indolo[3,2-c]carbazole

C56H40N4S — CID 67149741

IUPAC12-cyclohexa-1,5-dien-1-yl-2-(8,9-dihydrodibenzothiophen-4-yl)-5-[4-(4-phenylphenyl)-6,7-dihydroquinazolin-2-yl]indolo[3,2-c]carbazole
SMILESC1=CC(n2c3ccccc3c3ccc4c(c5cc(-c6cccc7c8c(sc67)C=CCC8)ccc5n4-c4nc(-c5ccc(-c6ccccc6)cc5)c5c(n4)=CCCC=5)c32)=CCC1
InChIInChI=1S/C56H40N4S/c1-3-14-35(15-4-1)36-26-28-37(29-27-36)53-45-20-7-10-23-47(45)57-56(58-53)60-49-32-30-38(40-21-13-22-44-42-19-9-12-25-51(42)61-55(40)44)34-46(49)52-50(60)33-31-43-41-18-8-11-24-48(41)59(54(43)52)39-16-5-2-6-17-39/h1,3-5,8,11-18,20-34H,2,6-7,9-10,19H2
InChIKeyAJOLDBGQKDUKKX-UHFFFAOYSA-N
MW801.03 g/mol
LogP13.40
Rot. Bonds5

About 12-cyclohexa-1,5-dien-1-yl-2-(8,9-dihydrodibenzothiophen-4-yl)-5-[4-(4-phenylphenyl)-6,7-dihydroquinazolin-2-yl]indolo[3,2-c]carbazole

12-cyclohexa-1,5-dien-1-yl-2-(8,9-dihydrodibenzothiophen-4-yl)-5-[4-(4-phenylphenyl)-6,7-dihydroquinazolin-2-yl]indolo[3,2-c]carbazole (PubChem CID 67149741) has the molecular formula C56H40N4S and a molecular weight of 801.03 g/mol. Its IUPAC name is 12-cyclohexa-1,5-dien-1-yl-2-(8,9-dihydrodibenzothiophen-4-yl)-5-[4-(4-phenylphenyl)-6,7-dihydroquinazolin-2-yl]indolo[3,2-c]carbazole.

Molecular Properties

Compound Name12-cyclohexa-1,5-dien-1-yl-2-(8,9-dihydrodibenzothiophen-4-yl)-5-[4-(4-phenylphenyl)-6,7-dihydroquinazolin-2-yl]indolo[3,2-c]carbazole
PubChem CID67149741
Molecular FormulaC56H40N4S
Molecular Weight801.03 g/mol
Exact Mass800.30
IUPAC Name12-cyclohexa-1,5-dien-1-yl-2-(8,9-dihydrodibenzothiophen-4-yl)-5-[4-(4-phenylphenyl)-6,7-dihydroquinazolin-2-yl]indolo[3,2-c]carbazole
SMILESC1=CC(n2c3ccccc3c3ccc4c(c5cc(-c6cccc7c8c(sc67)C=CCC8)ccc5n4-c4nc(-c5ccc(-c6ccccc6)cc5)c5c(n4)=CCCC=5)c32)=CCC1
InChIInChI=1S/C56H40N4S/c1-3-14-35(15-4-1)36-26-28-37(29-27-36)53-45-20-7-10-23-47(45)57-56(58-53)60-49-32-30-38(40-21-13-22-44-42-19-9-12-25-51(42)61-55(40)44)34-46(49)52-50(60)33-31-43-41-18-8-11-24-48(41)59(54(43)52)39-16-5-2-6-17-39/h1,3-5,8,11-18,20-34H,2,6-7,9-10,19H2
InChIKeyAJOLDBGQKDUKKX-UHFFFAOYSA-N
XLogP13.40
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.03
LogP ≤ 513.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 12-cyclohexa-1,5-dien-1-yl-2-(8,9-dihydrodibenzothiophen-4-yl)-5-[4-(4-phenylphenyl)-6,7-dihydroquinazolin-2-yl]indolo[3,2-c]carbazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-cyclohexa-1,5-dien-1-yl-2-(8,9-dihydrodibenzothiophen-4-yl)-5-[4-(4-phenylphenyl)-6,7-dihydroquinazolin-2-yl]indolo[3,2-c]carbazole?
The IUPAC name of 12-cyclohexa-1,5-dien-1-yl-2-(8,9-dihydrodibenzothiophen-4-yl)-5-[4-(4-phenylphenyl)-6,7-dihydroquinazolin-2-yl]indolo[3,2-c]carbazole (CID 67149741) is 12-cyclohexa-1,5-dien-1-yl-2-(8,9-dihydrodibenzothiophen-4-yl)-5-[4-(4-phenylphenyl)-6,7-dihydroquinazolin-2-yl]indolo[3,2-c]carbazole.
What is the SMILES notation for 12-cyclohexa-1,5-dien-1-yl-2-(8,9-dihydrodibenzothiophen-4-yl)-5-[4-(4-phenylphenyl)-6,7-dihydroquinazolin-2-yl]indolo[3,2-c]carbazole?
The canonical SMILES for 12-cyclohexa-1,5-dien-1-yl-2-(8,9-dihydrodibenzothiophen-4-yl)-5-[4-(4-phenylphenyl)-6,7-dihydroquinazolin-2-yl]indolo[3,2-c]carbazole is C1=CC(n2c3ccccc3c3ccc4c(c5cc(-c6cccc7c8c(sc67)C=CCC8)ccc5n4-c4nc(-c5ccc(-c6ccccc6)cc5)c5c(n4)=CCCC=5)c32)=CCC1.
What is the InChIKey of 12-cyclohexa-1,5-dien-1-yl-2-(8,9-dihydrodibenzothiophen-4-yl)-5-[4-(4-phenylphenyl)-6,7-dihydroquinazolin-2-yl]indolo[3,2-c]carbazole?
The InChIKey is AJOLDBGQKDUKKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H40N4S/c1-3-14-35(15-4-1)36-26-28-37(29-27-36)53-45-20-7-10-23-47(45)57-56(58-53)60-49-32-30-38(40-21-13-22-44-42-19-9-12-25-51(42)61-55(40)44)34-46(49)52-50(60)33-31-43-41-18-8-11-24-48(41)59(54(43)52)39-16-5-2-6-17-39/h1,3-5,8,11-18,20-34H,2,6-7,9-10,19H2.
What are the key properties of 12-cyclohexa-1,5-dien-1-yl-2-(8,9-dihydrodibenzothiophen-4-yl)-5-[4-(4-phenylphenyl)-6,7-dihydroquinazolin-2-yl]indolo[3,2-c]carbazole?
12-cyclohexa-1,5-dien-1-yl-2-(8,9-dihydrodibenzothiophen-4-yl)-5-[4-(4-phenylphenyl)-6,7-dihydroquinazolin-2-yl]indolo[3,2-c]carbazole has a molecular weight of 801.03 g/mol, XLogP of 13.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-cyclohexa-1,5-dien-1-yl-2-(8,9-dihydrodibenzothiophen-4-yl)-5-[4-(4-phenylphenyl)-6,7-dihydroquinazolin-2-yl]indolo[3,2-c]carbazole is sourced from PubChem (CID 67149741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).