4-(4-dibenzofuran-2-ylphenyl)-9-[3-[3-(9-dibenzothiophen-2-yl-2,7-diphenylpyrido[3,2-h]quinazolin-4-yl)phenyl]phenyl]-2,7-diphenylpyrido[3,2-h]quinazoline

C88H52N6OS — CID 134411608

IUPAC4-(4-dibenzofuran-2-ylphenyl)-9-[3-[3-(9-dibenzothiophen-2-yl-2,7-diphenylpyrido[3,2-h]quinazolin-4-yl)phenyl]phenyl]-2,7-diphenylpyrido[3,2-h]quinazoline
SMILESc1ccc(-c2nc(-c3ccc(-c4ccc5oc6ccccc6c5c4)cc3)c3ccc4c(-c5ccccc5)cc(-c5cccc(-c6cccc(-c7nc(-c8ccccc8)nc8c7ccc7c(-c9ccccc9)cc(-c9ccc%10sc%11ccccc%11c%10c9)nc78)c6)c5)nc4c3n2)cc1
InChIInChI=1S/C88H52N6OS/c1-5-19-54(20-6-1)71-51-75(89-83-67(71)41-43-69-81(91-87(93-85(69)83)57-23-9-3-10-24-57)56-37-35-53(36-38-56)61-39-45-78-73(49-61)65-31-13-15-33-77(65)95-78)62-29-17-27-59(47-62)60-28-18-30-64(48-60)82-70-44-42-68-72(55-21-7-2-8-22-55)52-76(63-40-46-80-74(50-63)66-32-14-16-34-79(66)96-80)90-84(68)86(70)94-88(92-82)58-25-11-4-12-26-58/h1-52H
InChIKeyWPWYXFKNLXSMGO-UHFFFAOYSA-N
MW1241.49 g/mol
LogP23.61
Rot. Bonds10

About 4-(4-dibenzofuran-2-ylphenyl)-9-[3-[3-(9-dibenzothiophen-2-yl-2,7-diphenylpyrido[3,2-h]quinazolin-4-yl)phenyl]phenyl]-2,7-diphenylpyrido[3,2-h]quinazoline

4-(4-dibenzofuran-2-ylphenyl)-9-[3-[3-(9-dibenzothiophen-2-yl-2,7-diphenylpyrido[3,2-h]quinazolin-4-yl)phenyl]phenyl]-2,7-diphenylpyrido[3,2-h]quinazoline (PubChem CID 134411608) has the molecular formula C88H52N6OS and a molecular weight of 1241.49 g/mol. Its IUPAC name is 4-(4-dibenzofuran-2-ylphenyl)-9-[3-[3-(9-dibenzothiophen-2-yl-2,7-diphenylpyrido[3,2-h]quinazolin-4-yl)phenyl]phenyl]-2,7-diphenylpyrido[3,2-h]quinazoline.

Molecular Properties

Compound Name4-(4-dibenzofuran-2-ylphenyl)-9-[3-[3-(9-dibenzothiophen-2-yl-2,7-diphenylpyrido[3,2-h]quinazolin-4-yl)phenyl]phenyl]-2,7-diphenylpyrido[3,2-h]quinazoline
PubChem CID134411608
Molecular FormulaC88H52N6OS
Molecular Weight1241.49 g/mol
Exact Mass1240.39
IUPAC Name4-(4-dibenzofuran-2-ylphenyl)-9-[3-[3-(9-dibenzothiophen-2-yl-2,7-diphenylpyrido[3,2-h]quinazolin-4-yl)phenyl]phenyl]-2,7-diphenylpyrido[3,2-h]quinazoline
SMILESc1ccc(-c2nc(-c3ccc(-c4ccc5oc6ccccc6c5c4)cc3)c3ccc4c(-c5ccccc5)cc(-c5cccc(-c6cccc(-c7nc(-c8ccccc8)nc8c7ccc7c(-c9ccccc9)cc(-c9ccc%10sc%11ccccc%11c%10c9)nc78)c6)c5)nc4c3n2)cc1
InChIInChI=1S/C88H52N6OS/c1-5-19-54(20-6-1)71-51-75(89-83-67(71)41-43-69-81(91-87(93-85(69)83)57-23-9-3-10-24-57)56-37-35-53(36-38-56)61-39-45-78-73(49-61)65-31-13-15-33-77(65)95-78)62-29-17-27-59(47-62)60-28-18-30-64(48-60)82-70-44-42-68-72(55-21-7-2-8-22-55)52-76(63-40-46-80-74(50-63)66-32-14-16-34-79(66)96-80)90-84(68)86(70)94-88(92-82)58-25-11-4-12-26-58/h1-52H
InChIKeyWPWYXFKNLXSMGO-UHFFFAOYSA-N
XLogP23.61
TPSA90.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001241.49
LogP ≤ 523.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-(4-dibenzofuran-2-ylphenyl)-9-[3-[3-(9-dibenzothiophen-2-yl-2,7-diphenylpyrido[3,2-h]quinazolin-4-yl)phenyl]phenyl]-2,7-diphenylpyrido[3,2-h]quinazoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(4-dibenzofuran-2-ylphenyl)-9-[3-[3-(9-dibenzothiophen-2-yl-2,7-diphenylpyrido[3,2-h]quinazolin-4-yl)phenyl]phenyl]-2,7-diphenylpyrido[3,2-h]quinazoline?
The IUPAC name of 4-(4-dibenzofuran-2-ylphenyl)-9-[3-[3-(9-dibenzothiophen-2-yl-2,7-diphenylpyrido[3,2-h]quinazolin-4-yl)phenyl]phenyl]-2,7-diphenylpyrido[3,2-h]quinazoline (CID 134411608) is 4-(4-dibenzofuran-2-ylphenyl)-9-[3-[3-(9-dibenzothiophen-2-yl-2,7-diphenylpyrido[3,2-h]quinazolin-4-yl)phenyl]phenyl]-2,7-diphenylpyrido[3,2-h]quinazoline.
What is the SMILES notation for 4-(4-dibenzofuran-2-ylphenyl)-9-[3-[3-(9-dibenzothiophen-2-yl-2,7-diphenylpyrido[3,2-h]quinazolin-4-yl)phenyl]phenyl]-2,7-diphenylpyrido[3,2-h]quinazoline?
The canonical SMILES for 4-(4-dibenzofuran-2-ylphenyl)-9-[3-[3-(9-dibenzothiophen-2-yl-2,7-diphenylpyrido[3,2-h]quinazolin-4-yl)phenyl]phenyl]-2,7-diphenylpyrido[3,2-h]quinazoline is c1ccc(-c2nc(-c3ccc(-c4ccc5oc6ccccc6c5c4)cc3)c3ccc4c(-c5ccccc5)cc(-c5cccc(-c6cccc(-c7nc(-c8ccccc8)nc8c7ccc7c(-c9ccccc9)cc(-c9ccc%10sc%11ccccc%11c%10c9)nc78)c6)c5)nc4c3n2)cc1.
What is the InChIKey of 4-(4-dibenzofuran-2-ylphenyl)-9-[3-[3-(9-dibenzothiophen-2-yl-2,7-diphenylpyrido[3,2-h]quinazolin-4-yl)phenyl]phenyl]-2,7-diphenylpyrido[3,2-h]quinazoline?
The InChIKey is WPWYXFKNLXSMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H52N6OS/c1-5-19-54(20-6-1)71-51-75(89-83-67(71)41-43-69-81(91-87(93-85(69)83)57-23-9-3-10-24-57)56-37-35-53(36-38-56)61-39-45-78-73(49-61)65-31-13-15-33-77(65)95-78)62-29-17-27-59(47-62)60-28-18-30-64(48-60)82-70-44-42-68-72(55-21-7-2-8-22-55)52-76(63-40-46-80-74(50-63)66-32-14-16-34-79(66)96-80)90-84(68)86(70)94-88(92-82)58-25-11-4-12-26-58/h1-52H.
What are the key properties of 4-(4-dibenzofuran-2-ylphenyl)-9-[3-[3-(9-dibenzothiophen-2-yl-2,7-diphenylpyrido[3,2-h]quinazolin-4-yl)phenyl]phenyl]-2,7-diphenylpyrido[3,2-h]quinazoline?
4-(4-dibenzofuran-2-ylphenyl)-9-[3-[3-(9-dibenzothiophen-2-yl-2,7-diphenylpyrido[3,2-h]quinazolin-4-yl)phenyl]phenyl]-2,7-diphenylpyrido[3,2-h]quinazoline has a molecular weight of 1241.49 g/mol, XLogP of 23.61, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-dibenzofuran-2-ylphenyl)-9-[3-[3-(9-dibenzothiophen-2-yl-2,7-diphenylpyrido[3,2-h]quinazolin-4-yl)phenyl]phenyl]-2,7-diphenylpyrido[3,2-h]quinazoline is sourced from PubChem (CID 134411608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).