3-phenyl-7-phenyldiazenyl-4,5,9,20-tetrazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2(10),7,14,16,18-hexaen-6-one

C28H22N6O — CID 137228759

IUPAC3-phenyl-7-phenyldiazenyl-4,5,9,20-tetrazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2(10),7,14,16,18-hexaen-6-one
SMILESO=c1[nH]n2c(c1/N=N/c1ccccc1)NC1=C(c3[nH]c4ccccc4c3CC1)C2c1ccccc1
InChIInChI=1S/C28H22N6O/c35-28-25(32-31-18-11-5-2-6-12-18)27-30-22-16-15-20-19-13-7-8-14-21(19)29-24(20)23(22)26(34(27)33-28)17-9-3-1-4-10-17/h1-14,26,29-30H,15-16H2,(H,33,35)/b32-31+
InChIKeyDCVFLXDTVMILGV-QNEJGDQOSA-N
MW458.53 g/mol
LogP6.45
Rot. Bonds3

About 3-phenyl-7-phenyldiazenyl-4,5,9,20-tetrazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2(10),7,14,16,18-hexaen-6-one

3-phenyl-7-phenyldiazenyl-4,5,9,20-tetrazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2(10),7,14,16,18-hexaen-6-one (PubChem CID 137228759) has the molecular formula C28H22N6O and a molecular weight of 458.53 g/mol. Its IUPAC name is 3-phenyl-7-phenyldiazenyl-4,5,9,20-tetrazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2(10),7,14,16,18-hexaen-6-one.

Molecular Properties

Compound Name3-phenyl-7-phenyldiazenyl-4,5,9,20-tetrazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2(10),7,14,16,18-hexaen-6-one
PubChem CID137228759
Molecular FormulaC28H22N6O
Molecular Weight458.53 g/mol
Exact Mass458.19
IUPAC Name3-phenyl-7-phenyldiazenyl-4,5,9,20-tetrazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2(10),7,14,16,18-hexaen-6-one
SMILESO=c1[nH]n2c(c1/N=N/c1ccccc1)NC1=C(c3[nH]c4ccccc4c3CC1)C2c1ccccc1
InChIInChI=1S/C28H22N6O/c35-28-25(32-31-18-11-5-2-6-12-18)27-30-22-16-15-20-19-13-7-8-14-21(19)29-24(20)23(22)26(34(27)33-28)17-9-3-1-4-10-17/h1-14,26,29-30H,15-16H2,(H,33,35)/b32-31+
InChIKeyDCVFLXDTVMILGV-QNEJGDQOSA-N
XLogP6.45
TPSA90.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.53
LogP ≤ 56.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

9-(4-chlorophenyl)-3-phenyldiazenyl-1,4,5,6,7,9-hexahydropyrazolo[5,1-b]quinazoline-2,8-dione
CID 137228776
9-(4-chlorophenyl)-6,6-dimethyl-3-phenyldiazenyl-4,5,7,9-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-2,8-dione
CID 137228732
ethyl 4-amino-12-[(4-chlorophenyl)diazenyl]-13-oxo-16-phenyl-5-thia-10,14,15-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,11-tetraene-3-carboxylate
CID 137228778
4-amino-N-[[3-[(4-methylphenyl)diazenyl]-2-oxo-9-phenyl-1,4,5,6,8,9-hexahydropyrazolo[5,1-b]quinazolin-7-ylidene]amino]-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxamide
CID 137228682
2-methyl-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 12666884
(10R)-10-phenyl-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-12-one
CID 25055883
13-methyl-10-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 14661547
2-tert-butyl-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 118880821
(4-methylphenyl)-[(1R)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 40544446
7-cyclopropyl-10-phenyldiazenyl-3-oxa-1,8,12-triazatricyclo[7.3.0.02,6]dodec-9-en-11-one
CID 135774031
(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl) acetate
CID 67696379
1-[(1S)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one
CID 92730348

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-7-phenyldiazenyl-4,5,9,20-tetrazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2(10),7,14,16,18-hexaen-6-one?
The IUPAC name of 3-phenyl-7-phenyldiazenyl-4,5,9,20-tetrazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2(10),7,14,16,18-hexaen-6-one (CID 137228759) is 3-phenyl-7-phenyldiazenyl-4,5,9,20-tetrazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2(10),7,14,16,18-hexaen-6-one.
What is the SMILES notation for 3-phenyl-7-phenyldiazenyl-4,5,9,20-tetrazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2(10),7,14,16,18-hexaen-6-one?
The canonical SMILES for 3-phenyl-7-phenyldiazenyl-4,5,9,20-tetrazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2(10),7,14,16,18-hexaen-6-one is O=c1[nH]n2c(c1/N=N/c1ccccc1)NC1=C(c3[nH]c4ccccc4c3CC1)C2c1ccccc1.
What is the InChIKey of 3-phenyl-7-phenyldiazenyl-4,5,9,20-tetrazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2(10),7,14,16,18-hexaen-6-one?
The InChIKey is DCVFLXDTVMILGV-QNEJGDQOSA-N. The full InChI is InChI=1S/C28H22N6O/c35-28-25(32-31-18-11-5-2-6-12-18)27-30-22-16-15-20-19-13-7-8-14-21(19)29-24(20)23(22)26(34(27)33-28)17-9-3-1-4-10-17/h1-14,26,29-30H,15-16H2,(H,33,35)/b32-31+.
What are the key properties of 3-phenyl-7-phenyldiazenyl-4,5,9,20-tetrazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2(10),7,14,16,18-hexaen-6-one?
3-phenyl-7-phenyldiazenyl-4,5,9,20-tetrazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2(10),7,14,16,18-hexaen-6-one has a molecular weight of 458.53 g/mol, XLogP of 6.45, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-7-phenyldiazenyl-4,5,9,20-tetrazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2(10),7,14,16,18-hexaen-6-one is sourced from PubChem (CID 137228759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).