3-dibenzofuran-2-yl-12-[4-(3-phenylphenyl)quinazolin-2-yl]-[1]benzothiolo[2,3-a]carbazole

C50H29N3OS — CID 67701050

IUPAC3-dibenzofuran-2-yl-12-[4-(3-phenylphenyl)quinazolin-2-yl]-[1]benzothiolo[2,3-a]carbazole
SMILESc1ccc(-c2cccc(-c3nc(-n4c5ccc(-c6ccc7oc8ccccc8c7c6)cc5c5ccc6c7ccccc7sc6c54)nc4ccccc34)c2)cc1
InChIInChI=1S/C50H29N3OS/c1-2-11-30(12-3-1)31-13-10-14-34(27-31)47-39-17-4-7-18-42(39)51-50(52-47)53-43-25-21-32(33-22-26-45-41(29-33)35-15-5-8-19-44(35)54-45)28-40(43)37-23-24-38-36-16-6-9-20-46(36)55-49(38)48(37)53/h1-29H
InChIKeyVSKYFMKPPRNNRZ-UHFFFAOYSA-N
MW719.87 g/mol
LogP14.00
Rot. Bonds4

About 3-dibenzofuran-2-yl-12-[4-(3-phenylphenyl)quinazolin-2-yl]-[1]benzothiolo[2,3-a]carbazole

3-dibenzofuran-2-yl-12-[4-(3-phenylphenyl)quinazolin-2-yl]-[1]benzothiolo[2,3-a]carbazole (PubChem CID 67701050) has the molecular formula C50H29N3OS and a molecular weight of 719.87 g/mol. Its IUPAC name is 3-dibenzofuran-2-yl-12-[4-(3-phenylphenyl)quinazolin-2-yl]-[1]benzothiolo[2,3-a]carbazole.

Molecular Properties

Compound Name3-dibenzofuran-2-yl-12-[4-(3-phenylphenyl)quinazolin-2-yl]-[1]benzothiolo[2,3-a]carbazole
PubChem CID67701050
Molecular FormulaC50H29N3OS
Molecular Weight719.87 g/mol
Exact Mass719.20
IUPAC Name3-dibenzofuran-2-yl-12-[4-(3-phenylphenyl)quinazolin-2-yl]-[1]benzothiolo[2,3-a]carbazole
SMILESc1ccc(-c2cccc(-c3nc(-n4c5ccc(-c6ccc7oc8ccccc8c7c6)cc5c5ccc6c7ccccc7sc6c54)nc4ccccc34)c2)cc1
InChIInChI=1S/C50H29N3OS/c1-2-11-30(12-3-1)31-13-10-14-34(27-31)47-39-17-4-7-18-42(39)51-50(52-47)53-43-25-21-32(33-22-26-45-41(29-33)35-15-5-8-19-44(35)54-45)28-40(43)37-23-24-38-36-16-6-9-20-46(36)55-49(38)48(37)53/h1-29H
InChIKeyVSKYFMKPPRNNRZ-UHFFFAOYSA-N
XLogP14.00
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.87
LogP ≤ 514.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-dibenzofuran-2-yl-12-[4-(3-phenylphenyl)quinazolin-2-yl]-[1]benzothiolo[2,3-a]carbazole?
The IUPAC name of 3-dibenzofuran-2-yl-12-[4-(3-phenylphenyl)quinazolin-2-yl]-[1]benzothiolo[2,3-a]carbazole (CID 67701050) is 3-dibenzofuran-2-yl-12-[4-(3-phenylphenyl)quinazolin-2-yl]-[1]benzothiolo[2,3-a]carbazole.
What is the SMILES notation for 3-dibenzofuran-2-yl-12-[4-(3-phenylphenyl)quinazolin-2-yl]-[1]benzothiolo[2,3-a]carbazole?
The canonical SMILES for 3-dibenzofuran-2-yl-12-[4-(3-phenylphenyl)quinazolin-2-yl]-[1]benzothiolo[2,3-a]carbazole is c1ccc(-c2cccc(-c3nc(-n4c5ccc(-c6ccc7oc8ccccc8c7c6)cc5c5ccc6c7ccccc7sc6c54)nc4ccccc34)c2)cc1.
What is the InChIKey of 3-dibenzofuran-2-yl-12-[4-(3-phenylphenyl)quinazolin-2-yl]-[1]benzothiolo[2,3-a]carbazole?
The InChIKey is VSKYFMKPPRNNRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H29N3OS/c1-2-11-30(12-3-1)31-13-10-14-34(27-31)47-39-17-4-7-18-42(39)51-50(52-47)53-43-25-21-32(33-22-26-45-41(29-33)35-15-5-8-19-44(35)54-45)28-40(43)37-23-24-38-36-16-6-9-20-46(36)55-49(38)48(37)53/h1-29H.
What are the key properties of 3-dibenzofuran-2-yl-12-[4-(3-phenylphenyl)quinazolin-2-yl]-[1]benzothiolo[2,3-a]carbazole?
3-dibenzofuran-2-yl-12-[4-(3-phenylphenyl)quinazolin-2-yl]-[1]benzothiolo[2,3-a]carbazole has a molecular weight of 719.87 g/mol, XLogP of 14.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dibenzofuran-2-yl-12-[4-(3-phenylphenyl)quinazolin-2-yl]-[1]benzothiolo[2,3-a]carbazole is sourced from PubChem (CID 67701050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).