5-[4-[4-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]quinazolin-2-yl]-2-dibenzofuran-4-yl-5a,12b-dihydro-[1]benzothiolo[3,2-c]carbazole

C56H41N3OS — CID 88556575

IUPAC5-[4-[4-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]quinazolin-2-yl]-2-dibenzofuran-4-yl-5a,12b-dihydro-[1]benzothiolo[3,2-c]carbazole
SMILESC1=CCCC(C2=CC=C(C3=CC=C(c4nc(N5c6ccc(-c7cccc8c7oc7ccccc78)cc6C6c7sc8ccccc8c7C=CC65)nc5ccccc45)CC3)CC2)=C1
InChIInChI=1S/C56H41N3OS/c1-2-11-34(12-3-1)35-21-23-36(24-22-35)37-25-27-38(28-26-37)53-45-15-4-7-18-47(45)57-56(58-53)59-48-31-29-39(40-16-10-17-43-41-13-5-8-19-50(41)60-54(40)43)33-46(48)52-49(59)32-30-44-42-14-6-9-20-51(42)61-55(44)52/h1-2,4-11,13-21,23,25,27,29-33,49,52H,3,12,22,24,26,28H2
InChIKeyANMUIRWNJLWOBY-UHFFFAOYSA-N
MW804.03 g/mol
LogP15.12
Rot. Bonds5

About 5-[4-[4-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]quinazolin-2-yl]-2-dibenzofuran-4-yl-5a,12b-dihydro-[1]benzothiolo[3,2-c]carbazole

5-[4-[4-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]quinazolin-2-yl]-2-dibenzofuran-4-yl-5a,12b-dihydro-[1]benzothiolo[3,2-c]carbazole (PubChem CID 88556575) has the molecular formula C56H41N3OS and a molecular weight of 804.03 g/mol. Its IUPAC name is 5-[4-[4-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]quinazolin-2-yl]-2-dibenzofuran-4-yl-5a,12b-dihydro-[1]benzothiolo[3,2-c]carbazole.

Molecular Properties

Compound Name5-[4-[4-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]quinazolin-2-yl]-2-dibenzofuran-4-yl-5a,12b-dihydro-[1]benzothiolo[3,2-c]carbazole
PubChem CID88556575
Molecular FormulaC56H41N3OS
Molecular Weight804.03 g/mol
Exact Mass803.30
IUPAC Name5-[4-[4-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]quinazolin-2-yl]-2-dibenzofuran-4-yl-5a,12b-dihydro-[1]benzothiolo[3,2-c]carbazole
SMILESC1=CCCC(C2=CC=C(C3=CC=C(c4nc(N5c6ccc(-c7cccc8c7oc7ccccc78)cc6C6c7sc8ccccc8c7C=CC65)nc5ccccc45)CC3)CC2)=C1
InChIInChI=1S/C56H41N3OS/c1-2-11-34(12-3-1)35-21-23-36(24-22-35)37-25-27-38(28-26-37)53-45-15-4-7-18-47(45)57-56(58-53)59-48-31-29-39(40-16-10-17-43-41-13-5-8-19-50(41)60-54(40)43)33-46(48)52-49(59)32-30-44-42-14-6-9-20-51(42)61-55(44)52/h1-2,4-11,13-21,23,25,27,29-33,49,52H,3,12,22,24,26,28H2
InChIKeyANMUIRWNJLWOBY-UHFFFAOYSA-N
XLogP15.12
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.03
LogP ≤ 515.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-[4-[4-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]quinazolin-2-yl]-2-dibenzofuran-4-yl-5a,12b-dihydro-[1]benzothiolo[3,2-c]carbazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]quinazolin-2-yl]-2-dibenzofuran-4-yl-5a,12b-dihydro-[1]benzothiolo[3,2-c]carbazole?
The IUPAC name of 5-[4-[4-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]quinazolin-2-yl]-2-dibenzofuran-4-yl-5a,12b-dihydro-[1]benzothiolo[3,2-c]carbazole (CID 88556575) is 5-[4-[4-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]quinazolin-2-yl]-2-dibenzofuran-4-yl-5a,12b-dihydro-[1]benzothiolo[3,2-c]carbazole.
What is the SMILES notation for 5-[4-[4-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]quinazolin-2-yl]-2-dibenzofuran-4-yl-5a,12b-dihydro-[1]benzothiolo[3,2-c]carbazole?
The canonical SMILES for 5-[4-[4-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]quinazolin-2-yl]-2-dibenzofuran-4-yl-5a,12b-dihydro-[1]benzothiolo[3,2-c]carbazole is C1=CCCC(C2=CC=C(C3=CC=C(c4nc(N5c6ccc(-c7cccc8c7oc7ccccc78)cc6C6c7sc8ccccc8c7C=CC65)nc5ccccc45)CC3)CC2)=C1.
What is the InChIKey of 5-[4-[4-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]quinazolin-2-yl]-2-dibenzofuran-4-yl-5a,12b-dihydro-[1]benzothiolo[3,2-c]carbazole?
The InChIKey is ANMUIRWNJLWOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H41N3OS/c1-2-11-34(12-3-1)35-21-23-36(24-22-35)37-25-27-38(28-26-37)53-45-15-4-7-18-47(45)57-56(58-53)59-48-31-29-39(40-16-10-17-43-41-13-5-8-19-50(41)60-54(40)43)33-46(48)52-49(59)32-30-44-42-14-6-9-20-51(42)61-55(44)52/h1-2,4-11,13-21,23,25,27,29-33,49,52H,3,12,22,24,26,28H2.
What are the key properties of 5-[4-[4-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]quinazolin-2-yl]-2-dibenzofuran-4-yl-5a,12b-dihydro-[1]benzothiolo[3,2-c]carbazole?
5-[4-[4-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]quinazolin-2-yl]-2-dibenzofuran-4-yl-5a,12b-dihydro-[1]benzothiolo[3,2-c]carbazole has a molecular weight of 804.03 g/mol, XLogP of 15.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]quinazolin-2-yl]-2-dibenzofuran-4-yl-5a,12b-dihydro-[1]benzothiolo[3,2-c]carbazole is sourced from PubChem (CID 88556575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).