15-methyl-13-phenyl-17-pyridin-4-yl-11,13,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,11,14,16-heptaene

C52H40N8 — CID 139059644

IUPAC15-methyl-13-phenyl-17-pyridin-4-yl-11,13,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,11,14,16-heptaene
SMILESCc1nn(-c2ccccc2)c2nc3c(c(-c4ccncc4)c12)-c1ccccc1CC3.Cc1nn(-c2ccccc2)c2nc3c(c(-c4ccncc4)c12)-c1ccccc1CC3
InChIInChI=1S/2C26H20N4/c2*1-17-23-24(19-13-15-27-16-14-19)25-21-10-6-5-7-18(21)11-12-22(25)28-26(23)30(29-17)20-8-3-2-4-9-20/h2*2-10,13-16H,11-12H2,1H3
InChIKeyVUINBVSIUREGGN-UHFFFAOYSA-N
MW776.95 g/mol
LogP11.11
Rot. Bonds4

About 15-methyl-13-phenyl-17-pyridin-4-yl-11,13,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,11,14,16-heptaene

15-methyl-13-phenyl-17-pyridin-4-yl-11,13,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,11,14,16-heptaene (PubChem CID 139059644) has the molecular formula C52H40N8 and a molecular weight of 776.95 g/mol. Its IUPAC name is 15-methyl-13-phenyl-17-pyridin-4-yl-11,13,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,11,14,16-heptaene.

Molecular Properties

Compound Name15-methyl-13-phenyl-17-pyridin-4-yl-11,13,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,11,14,16-heptaene
PubChem CID139059644
Molecular FormulaC52H40N8
Molecular Weight776.95 g/mol
Exact Mass776.34
IUPAC Name15-methyl-13-phenyl-17-pyridin-4-yl-11,13,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,11,14,16-heptaene
SMILESCc1nn(-c2ccccc2)c2nc3c(c(-c4ccncc4)c12)-c1ccccc1CC3.Cc1nn(-c2ccccc2)c2nc3c(c(-c4ccncc4)c12)-c1ccccc1CC3
InChIInChI=1S/2C26H20N4/c2*1-17-23-24(19-13-15-27-16-14-19)25-21-10-6-5-7-18(21)11-12-22(25)28-26(23)30(29-17)20-8-3-2-4-9-20/h2*2-10,13-16H,11-12H2,1H3
InChIKeyVUINBVSIUREGGN-UHFFFAOYSA-N
XLogP11.11
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.95
LogP ≤ 511.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 15-methyl-13-phenyl-17-pyridin-4-yl-11,13,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,11,14,16-heptaene with MolForge

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Related Compounds

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7-{4-[(4-{4-amino-1H-pyrazolo[3,4-d]pyrimidin-1-yl}piperidin-1-yl)methyl]phenyl}-6-phenylpyrido[2,3-d]pyrimidin-4-amine
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Frequently Asked Questions

What is the IUPAC name of 15-methyl-13-phenyl-17-pyridin-4-yl-11,13,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,11,14,16-heptaene?
The IUPAC name of 15-methyl-13-phenyl-17-pyridin-4-yl-11,13,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,11,14,16-heptaene (CID 139059644) is 15-methyl-13-phenyl-17-pyridin-4-yl-11,13,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,11,14,16-heptaene.
What is the SMILES notation for 15-methyl-13-phenyl-17-pyridin-4-yl-11,13,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,11,14,16-heptaene?
The canonical SMILES for 15-methyl-13-phenyl-17-pyridin-4-yl-11,13,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,11,14,16-heptaene is Cc1nn(-c2ccccc2)c2nc3c(c(-c4ccncc4)c12)-c1ccccc1CC3.Cc1nn(-c2ccccc2)c2nc3c(c(-c4ccncc4)c12)-c1ccccc1CC3.
What is the InChIKey of 15-methyl-13-phenyl-17-pyridin-4-yl-11,13,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,11,14,16-heptaene?
The InChIKey is VUINBVSIUREGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H20N4/c2*1-17-23-24(19-13-15-27-16-14-19)25-21-10-6-5-7-18(21)11-12-22(25)28-26(23)30(29-17)20-8-3-2-4-9-20/h2*2-10,13-16H,11-12H2,1H3.
What are the key properties of 15-methyl-13-phenyl-17-pyridin-4-yl-11,13,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,11,14,16-heptaene?
15-methyl-13-phenyl-17-pyridin-4-yl-11,13,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,11,14,16-heptaene has a molecular weight of 776.95 g/mol, XLogP of 11.11, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 15-methyl-13-phenyl-17-pyridin-4-yl-11,13,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,11,14,16-heptaene is sourced from PubChem (CID 139059644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).