22-(3-cyclohexa-2,4-dien-1-ylcyclohexa-1,3-dien-1-yl)-8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-8-aza-22λ5-phosphapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene 22-oxide

C53H39N4OP — CID 134395928

IUPAC22-(3-cyclohexa-2,4-dien-1-ylcyclohexa-1,3-dien-1-yl)-8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-8-aza-22λ5-phosphapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene 22-oxide
SMILESO=P1(C2=CC(C3C=CC=CC3)=CCC2)C2=C(c3ccccc3N(c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)c3ccccc32)c2ccccc21
InChIInChI=1S/C53H39N4OP/c58-59(42-24-16-23-40(35-42)36-17-4-1-5-18-36)48-30-15-12-27-45(48)49-43-25-10-13-28-46(43)57(47-29-14-11-26-44(47)50(49)59)41-33-31-39(32-34-41)53-55-51(37-19-6-2-7-20-37)54-52(56-53)38-21-8-3-9-22-38/h1-15,17,19-23,25-36H,16,18,24H2
InChIKeyPTBQQPRANALPIG-UHFFFAOYSA-N
MW778.90 g/mol
LogP13.31
Rot. Bonds6

About 22-(3-cyclohexa-2,4-dien-1-ylcyclohexa-1,3-dien-1-yl)-8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-8-aza-22λ5-phosphapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene 22-oxide

22-(3-cyclohexa-2,4-dien-1-ylcyclohexa-1,3-dien-1-yl)-8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-8-aza-22λ5-phosphapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene 22-oxide (PubChem CID 134395928) has the molecular formula C53H39N4OP and a molecular weight of 778.90 g/mol. Its IUPAC name is 22-(3-cyclohexa-2,4-dien-1-ylcyclohexa-1,3-dien-1-yl)-8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-8-aza-22λ5-phosphapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene 22-oxide.

Molecular Properties

Compound Name22-(3-cyclohexa-2,4-dien-1-ylcyclohexa-1,3-dien-1-yl)-8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-8-aza-22λ5-phosphapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene 22-oxide
PubChem CID134395928
Molecular FormulaC53H39N4OP
Molecular Weight778.90 g/mol
Exact Mass778.29
IUPAC Name22-(3-cyclohexa-2,4-dien-1-ylcyclohexa-1,3-dien-1-yl)-8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-8-aza-22λ5-phosphapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene 22-oxide
SMILESO=P1(C2=CC(C3C=CC=CC3)=CCC2)C2=C(c3ccccc3N(c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)c3ccccc32)c2ccccc21
InChIInChI=1S/C53H39N4OP/c58-59(42-24-16-23-40(35-42)36-17-4-1-5-18-36)48-30-15-12-27-45(48)49-43-25-10-13-28-46(43)57(47-29-14-11-26-44(47)50(49)59)41-33-31-39(32-34-41)53-55-51(37-19-6-2-7-20-37)54-52(56-53)38-21-8-3-9-22-38/h1-15,17,19-23,25-36H,16,18,24H2
InChIKeyPTBQQPRANALPIG-UHFFFAOYSA-N
XLogP13.31
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.90
LogP ≤ 513.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 22-(3-cyclohexa-2,4-dien-1-ylcyclohexa-1,3-dien-1-yl)-8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-8-aza-22λ5-phosphapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene 22-oxide with MolForge

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

Launch Full Analysis

Related Compounds

10-[4-[5-cyclohexa-2,4-dien-1-yl-1-[4-(9-methylideneacridin-10-yl)phenyl]-1,2,4-triazol-3-yl]phenyl]-9-methylideneacridine
CID 145050392
10-[4-[3-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-9,9-dimethylacridine
CID 163739156
2-[4-cyclohexa-2,4-dien-1-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenol
CID 137091225
9-[2-[4-cyclohexa-2,4-dien-1-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-3-dibenzothiophen-4-ylcarbazole
CID 170137249
4-cyclohexa-2,4-dien-1-yl-6-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-2-phenylpyrimidine
CID 137465892
9-[2-(4-cyclohexa-2,4-dien-1-ylphenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-(4-phenylphenyl)phenyl]-1,8-diphenylcarbazole
CID 153304404
10-[4-[5-cyclohexa-2,4-dien-1-yl-1-[4-(9,9-dimethylacridin-10-yl)phenyl]-1,2,4-triazol-3-yl]phenyl]-9,9-dimethylacridine
CID 145050381
10-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenoxazine
CID 118528356
4-[4-[4-cyclohexa-2,4-dien-1-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-phenyl-1,3-benzothiazole
CID 171716869
3-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole
CID 123883456
9-[4-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-3,6-dimethylcarbazole
CID 155205585
5-[4-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-6-phenyl-1,3,5-triazin-2-yl]-7-[2-(4-phenylphenyl)phenyl]indolo[2,3-b]carbazole
CID 175629003

Frequently Asked Questions

What is the IUPAC name of 22-(3-cyclohexa-2,4-dien-1-ylcyclohexa-1,3-dien-1-yl)-8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-8-aza-22λ5-phosphapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene 22-oxide?
The IUPAC name of 22-(3-cyclohexa-2,4-dien-1-ylcyclohexa-1,3-dien-1-yl)-8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-8-aza-22λ5-phosphapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene 22-oxide (CID 134395928) is 22-(3-cyclohexa-2,4-dien-1-ylcyclohexa-1,3-dien-1-yl)-8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-8-aza-22λ5-phosphapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene 22-oxide.
What is the SMILES notation for 22-(3-cyclohexa-2,4-dien-1-ylcyclohexa-1,3-dien-1-yl)-8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-8-aza-22λ5-phosphapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene 22-oxide?
The canonical SMILES for 22-(3-cyclohexa-2,4-dien-1-ylcyclohexa-1,3-dien-1-yl)-8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-8-aza-22λ5-phosphapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene 22-oxide is O=P1(C2=CC(C3C=CC=CC3)=CCC2)C2=C(c3ccccc3N(c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)c3ccccc32)c2ccccc21.
What is the InChIKey of 22-(3-cyclohexa-2,4-dien-1-ylcyclohexa-1,3-dien-1-yl)-8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-8-aza-22λ5-phosphapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene 22-oxide?
The InChIKey is PTBQQPRANALPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H39N4OP/c58-59(42-24-16-23-40(35-42)36-17-4-1-5-18-36)48-30-15-12-27-45(48)49-43-25-10-13-28-46(43)57(47-29-14-11-26-44(47)50(49)59)41-33-31-39(32-34-41)53-55-51(37-19-6-2-7-20-37)54-52(56-53)38-21-8-3-9-22-38/h1-15,17,19-23,25-36H,16,18,24H2.
What are the key properties of 22-(3-cyclohexa-2,4-dien-1-ylcyclohexa-1,3-dien-1-yl)-8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-8-aza-22λ5-phosphapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene 22-oxide?
22-(3-cyclohexa-2,4-dien-1-ylcyclohexa-1,3-dien-1-yl)-8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-8-aza-22λ5-phosphapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene 22-oxide has a molecular weight of 778.90 g/mol, XLogP of 13.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 22-(3-cyclohexa-2,4-dien-1-ylcyclohexa-1,3-dien-1-yl)-8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-8-aza-22λ5-phosphapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene 22-oxide is sourced from PubChem (CID 134395928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).