15-[4-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]phenyl]-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide

C36H27N2OP — CID 139356041

IUPAC15-[4-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]phenyl]-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide
SMILESC=C/C=C\c1cc(-c2ccc(-c3nc4cccc5c4n3-c3ccccc3P5(=O)c3ccccc3)cc2)ccc1C
InChIInChI=1S/C36H27N2OP/c1-3-4-11-28-24-29(19-18-25(28)2)26-20-22-27(23-21-26)36-37-31-14-10-17-34-35(31)38(36)32-15-8-9-16-33(32)40(34,39)30-12-6-5-7-13-30/h3-24H,1H2,2H3/b11-4-
InChIKeyQEEVXLHSRSBRRK-WCIBSUBMSA-N
MW534.60 g/mol
LogP7.82
Rot. Bonds5

About 15-[4-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]phenyl]-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide

15-[4-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]phenyl]-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide (PubChem CID 139356041) has the molecular formula C36H27N2OP and a molecular weight of 534.60 g/mol. Its IUPAC name is 15-[4-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]phenyl]-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide.

Molecular Properties

Compound Name15-[4-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]phenyl]-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide
PubChem CID139356041
Molecular FormulaC36H27N2OP
Molecular Weight534.60 g/mol
Exact Mass534.19
IUPAC Name15-[4-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]phenyl]-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide
SMILESC=C/C=C\c1cc(-c2ccc(-c3nc4cccc5c4n3-c3ccccc3P5(=O)c3ccccc3)cc2)ccc1C
InChIInChI=1S/C36H27N2OP/c1-3-4-11-28-24-29(19-18-25(28)2)26-20-22-27(23-21-26)36-37-31-14-10-17-34-35(31)38(36)32-15-8-9-16-33(32)40(34,39)30-12-6-5-7-13-30/h3-24H,1H2,2H3/b11-4-
InChIKeyQEEVXLHSRSBRRK-WCIBSUBMSA-N
XLogP7.82
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.60
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 15-[4-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]phenyl]-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide with MolForge

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Related Compounds

8,15-diphenyl-5-(6-phenylnaphthalen-2-yl)-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8-oxide
CID 122486806
15-[4-(1H-benzimidazol-2-yl)phenyl]-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide
CID 139355934
8-phenyl-15-(9,9'-spirobi[fluorene]-2-yl)-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide
CID 122486859
15-ethyl-8-phenyl-4-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8-oxide
CID 122486980
4-(3,5-diphenylphenyl)-15-ethyl-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8-oxide
CID 122486975
5-(10-phenanthren-2-ylanthracen-9-yl)-8,15-diphenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8-oxide
CID 122486787
15-(10-dibenzothiophen-3-ylanthracen-9-yl)-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide
CID 122486842
15-(9-naphthalen-1-yl-10-phenylanthracen-2-yl)-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide;15-(9-naphthalen-2-yl-10-phenylanthracen-2-yl)-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide;8-phenyl-15-[10-phenyl-9-(3-phenylphenyl)anthracen-2-yl]-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide
CID 161184732
4-[10-(8-oxo-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-15-yl)anthracen-9-yl]benzonitrile
CID 138723396
6-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-8,15-diphenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide
CID 122486934
8,15-diphenyl-6-(3-phenylquinoxalin-2-yl)-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide
CID 122486936
15-benzo[g]quinolin-5-yl-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide
CID 122486861

Frequently Asked Questions

What is the IUPAC name of 15-[4-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]phenyl]-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide?
The IUPAC name of 15-[4-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]phenyl]-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide (CID 139356041) is 15-[4-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]phenyl]-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide.
What is the SMILES notation for 15-[4-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]phenyl]-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide?
The canonical SMILES for 15-[4-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]phenyl]-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide is C=C/C=C\c1cc(-c2ccc(-c3nc4cccc5c4n3-c3ccccc3P5(=O)c3ccccc3)cc2)ccc1C.
What is the InChIKey of 15-[4-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]phenyl]-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide?
The InChIKey is QEEVXLHSRSBRRK-WCIBSUBMSA-N. The full InChI is InChI=1S/C36H27N2OP/c1-3-4-11-28-24-29(19-18-25(28)2)26-20-22-27(23-21-26)36-37-31-14-10-17-34-35(31)38(36)32-15-8-9-16-33(32)40(34,39)30-12-6-5-7-13-30/h3-24H,1H2,2H3/b11-4-.
What are the key properties of 15-[4-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]phenyl]-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide?
15-[4-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]phenyl]-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide has a molecular weight of 534.60 g/mol, XLogP of 7.82, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 15-[4-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]phenyl]-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide is sourced from PubChem (CID 139356041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).