2-dibenzothiophen-2-yl-5-[4-(4-phenylcyclohexa-1,3-dien-1-yl)quinazolin-2-yl]-[1]benzofuro[3,2-c]carbazole

C50H31N3OS — CID 67700237

IUPAC2-dibenzothiophen-2-yl-5-[4-(4-phenylcyclohexa-1,3-dien-1-yl)quinazolin-2-yl]-[1]benzofuro[3,2-c]carbazole
SMILESC1=C(c2ccccc2)CCC(c2nc(-n3c4ccc(-c5ccc6sc7ccccc7c6c5)cc4c4c5oc6ccccc6c5ccc43)nc3ccccc23)=C1
InChIInChI=1S/C50H31N3OS/c1-2-10-30(11-3-1)31-18-20-32(21-19-31)48-38-14-4-7-15-41(38)51-50(52-48)53-42-25-22-33(34-23-27-46-39(28-34)36-13-6-9-17-45(36)55-46)29-40(42)47-43(53)26-24-37-35-12-5-8-16-44(35)54-49(37)47/h1-18,20,22-29H,19,21H2
InChIKeyHXGDCXUKSSQYCH-UHFFFAOYSA-N
MW721.89 g/mol
LogP13.92
Rot. Bonds4

About 2-dibenzothiophen-2-yl-5-[4-(4-phenylcyclohexa-1,3-dien-1-yl)quinazolin-2-yl]-[1]benzofuro[3,2-c]carbazole

2-dibenzothiophen-2-yl-5-[4-(4-phenylcyclohexa-1,3-dien-1-yl)quinazolin-2-yl]-[1]benzofuro[3,2-c]carbazole (PubChem CID 67700237) has the molecular formula C50H31N3OS and a molecular weight of 721.89 g/mol. Its IUPAC name is 2-dibenzothiophen-2-yl-5-[4-(4-phenylcyclohexa-1,3-dien-1-yl)quinazolin-2-yl]-[1]benzofuro[3,2-c]carbazole.

Molecular Properties

Compound Name2-dibenzothiophen-2-yl-5-[4-(4-phenylcyclohexa-1,3-dien-1-yl)quinazolin-2-yl]-[1]benzofuro[3,2-c]carbazole
PubChem CID67700237
Molecular FormulaC50H31N3OS
Molecular Weight721.89 g/mol
Exact Mass721.22
IUPAC Name2-dibenzothiophen-2-yl-5-[4-(4-phenylcyclohexa-1,3-dien-1-yl)quinazolin-2-yl]-[1]benzofuro[3,2-c]carbazole
SMILESC1=C(c2ccccc2)CCC(c2nc(-n3c4ccc(-c5ccc6sc7ccccc7c6c5)cc4c4c5oc6ccccc6c5ccc43)nc3ccccc23)=C1
InChIInChI=1S/C50H31N3OS/c1-2-10-30(11-3-1)31-18-20-32(21-19-31)48-38-14-4-7-15-41(38)51-50(52-48)53-42-25-22-33(34-23-27-46-39(28-34)36-13-6-9-17-45(36)55-46)29-40(42)47-43(53)26-24-37-35-12-5-8-16-44(35)54-49(37)47/h1-18,20,22-29H,19,21H2
InChIKeyHXGDCXUKSSQYCH-UHFFFAOYSA-N
XLogP13.92
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.89
LogP ≤ 513.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-dibenzothiophen-2-yl-5-[4-(4-phenylcyclohexa-1,3-dien-1-yl)quinazolin-2-yl]-[1]benzofuro[3,2-c]carbazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-dibenzothiophen-2-yl-5-[4-(4-phenylcyclohexa-1,3-dien-1-yl)quinazolin-2-yl]-[1]benzofuro[3,2-c]carbazole?
The IUPAC name of 2-dibenzothiophen-2-yl-5-[4-(4-phenylcyclohexa-1,3-dien-1-yl)quinazolin-2-yl]-[1]benzofuro[3,2-c]carbazole (CID 67700237) is 2-dibenzothiophen-2-yl-5-[4-(4-phenylcyclohexa-1,3-dien-1-yl)quinazolin-2-yl]-[1]benzofuro[3,2-c]carbazole.
What is the SMILES notation for 2-dibenzothiophen-2-yl-5-[4-(4-phenylcyclohexa-1,3-dien-1-yl)quinazolin-2-yl]-[1]benzofuro[3,2-c]carbazole?
The canonical SMILES for 2-dibenzothiophen-2-yl-5-[4-(4-phenylcyclohexa-1,3-dien-1-yl)quinazolin-2-yl]-[1]benzofuro[3,2-c]carbazole is C1=C(c2ccccc2)CCC(c2nc(-n3c4ccc(-c5ccc6sc7ccccc7c6c5)cc4c4c5oc6ccccc6c5ccc43)nc3ccccc23)=C1.
What is the InChIKey of 2-dibenzothiophen-2-yl-5-[4-(4-phenylcyclohexa-1,3-dien-1-yl)quinazolin-2-yl]-[1]benzofuro[3,2-c]carbazole?
The InChIKey is HXGDCXUKSSQYCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H31N3OS/c1-2-10-30(11-3-1)31-18-20-32(21-19-31)48-38-14-4-7-15-41(38)51-50(52-48)53-42-25-22-33(34-23-27-46-39(28-34)36-13-6-9-17-45(36)55-46)29-40(42)47-43(53)26-24-37-35-12-5-8-16-44(35)54-49(37)47/h1-18,20,22-29H,19,21H2.
What are the key properties of 2-dibenzothiophen-2-yl-5-[4-(4-phenylcyclohexa-1,3-dien-1-yl)quinazolin-2-yl]-[1]benzofuro[3,2-c]carbazole?
2-dibenzothiophen-2-yl-5-[4-(4-phenylcyclohexa-1,3-dien-1-yl)quinazolin-2-yl]-[1]benzofuro[3,2-c]carbazole has a molecular weight of 721.89 g/mol, XLogP of 13.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dibenzothiophen-2-yl-5-[4-(4-phenylcyclohexa-1,3-dien-1-yl)quinazolin-2-yl]-[1]benzofuro[3,2-c]carbazole is sourced from PubChem (CID 67700237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).