10,12,14-triphenyl-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,11(15),12-hexaen-8-one

C31H21N3O — CID 137182846

IUPAC10,12,14-triphenyl-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,11(15),12-hexaen-8-one
SMILESO=C1C2=C(Nc3c(c(-c4ccccc4)nn3-c3ccccc3)C2c2ccccc2)c2ccccc21
InChIInChI=1S/C31H21N3O/c35-30-24-19-11-10-18-23(24)29-26(30)25(20-12-4-1-5-13-20)27-28(21-14-6-2-7-15-21)33-34(31(27)32-29)22-16-8-3-9-17-22/h1-19,25,32H
InChIKeyKLSUEFHIGMVHSA-UHFFFAOYSA-N
MW451.53 g/mol
LogP6.70
Rot. Bonds3

About 10,12,14-triphenyl-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,11(15),12-hexaen-8-one

10,12,14-triphenyl-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,11(15),12-hexaen-8-one (PubChem CID 137182846) has the molecular formula C31H21N3O and a molecular weight of 451.53 g/mol. Its IUPAC name is 10,12,14-triphenyl-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,11(15),12-hexaen-8-one.

Molecular Properties

Compound Name10,12,14-triphenyl-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,11(15),12-hexaen-8-one
PubChem CID137182846
Molecular FormulaC31H21N3O
Molecular Weight451.53 g/mol
Exact Mass451.17
IUPAC Name10,12,14-triphenyl-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,11(15),12-hexaen-8-one
SMILESO=C1C2=C(Nc3c(c(-c4ccccc4)nn3-c3ccccc3)C2c2ccccc2)c2ccccc21
InChIInChI=1S/C31H21N3O/c35-30-24-19-11-10-18-23(24)29-26(30)25(20-12-4-1-5-13-20)27-28(21-14-6-2-7-15-21)33-34(31(27)32-29)22-16-8-3-9-17-22/h1-19,25,32H
InChIKeyKLSUEFHIGMVHSA-UHFFFAOYSA-N
XLogP6.70
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.53
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 10,12,14-triphenyl-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,11(15),12-hexaen-8-one with MolForge

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Related Compounds

10-(4-ethoxyphenyl)-12-methyl-14-phenyl-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,11(15),12-hexaen-8-one
CID 5203368
7-ethyl-2-phenyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione
CID 3164999
(2S)-2-phenyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione
CID 704137
10-(4-bromophenyl)-12-methyl-14-pyridin-2-yl-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,11(15),12-hexaen-8-one
CID 3421127
4-(4-fluorophenyl)-1,3-diphenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135620866
(4R)-4-(4-methoxyphenyl)-1,3-diphenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 1480140
(4R)-1,3,4,7-tetraphenyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one
CID 164854140
(2R)-2-(4-tert-butylphenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione
CID 1153042
(4R)-4-(4-fluorophenyl)-1,3-diphenyl-5,10-dihydro-4H-pyrazolo[4,5-c][1,5]benzodiazepine
CID 135887506
4-naphthalen-1-yl-1,3-diphenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135620906
(4S)-4-(3,4-dimethoxyphenyl)-1,3-diphenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135873552
3-methyl-4-[4-(3-methyl-5-oxo-1-phenyl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-4-yl)phenyl]-1-phenyl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one
CID 135765340

Frequently Asked Questions

What is the IUPAC name of 10,12,14-triphenyl-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,11(15),12-hexaen-8-one?
The IUPAC name of 10,12,14-triphenyl-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,11(15),12-hexaen-8-one (CID 137182846) is 10,12,14-triphenyl-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,11(15),12-hexaen-8-one.
What is the SMILES notation for 10,12,14-triphenyl-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,11(15),12-hexaen-8-one?
The canonical SMILES for 10,12,14-triphenyl-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,11(15),12-hexaen-8-one is O=C1C2=C(Nc3c(c(-c4ccccc4)nn3-c3ccccc3)C2c2ccccc2)c2ccccc21.
What is the InChIKey of 10,12,14-triphenyl-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,11(15),12-hexaen-8-one?
The InChIKey is KLSUEFHIGMVHSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21N3O/c35-30-24-19-11-10-18-23(24)29-26(30)25(20-12-4-1-5-13-20)27-28(21-14-6-2-7-15-21)33-34(31(27)32-29)22-16-8-3-9-17-22/h1-19,25,32H.
What are the key properties of 10,12,14-triphenyl-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,11(15),12-hexaen-8-one?
10,12,14-triphenyl-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,11(15),12-hexaen-8-one has a molecular weight of 451.53 g/mol, XLogP of 6.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10,12,14-triphenyl-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,11(15),12-hexaen-8-one is sourced from PubChem (CID 137182846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).