10,17-dimethyl-12,12-diphenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene

C31H24N2 — CID 118933101

IUPAC10,17-dimethyl-12,12-diphenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene
SMILESCc1nc2c3ccccc3c3c(C)ccc4c3n2c1C(c1ccccc1)(c1ccccc1)C4
InChIInChI=1S/C31H24N2/c1-20-17-18-22-19-31(23-11-5-3-6-12-23,24-13-7-4-8-14-24)29-21(2)32-30-26-16-10-9-15-25(26)27(20)28(22)33(29)30/h3-18H,19H2,1-2H3
InChIKeyMCRQMGNURBGUCW-UHFFFAOYSA-N
MW424.55 g/mol
LogP7.15
Rot. Bonds2

About 10,17-dimethyl-12,12-diphenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene

10,17-dimethyl-12,12-diphenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene (PubChem CID 118933101) has the molecular formula C31H24N2 and a molecular weight of 424.55 g/mol. Its IUPAC name is 10,17-dimethyl-12,12-diphenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene.

Molecular Properties

Compound Name10,17-dimethyl-12,12-diphenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene
PubChem CID118933101
Molecular FormulaC31H24N2
Molecular Weight424.55 g/mol
Exact Mass424.19
IUPAC Name10,17-dimethyl-12,12-diphenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene
SMILESCc1nc2c3ccccc3c3c(C)ccc4c3n2c1C(c1ccccc1)(c1ccccc1)C4
InChIInChI=1S/C31H24N2/c1-20-17-18-22-19-31(23-11-5-3-6-12-23,24-13-7-4-8-14-24)29-21(2)32-30-26-16-10-9-15-25(26)27(20)28(22)33(29)30/h3-18H,19H2,1-2H3
InChIKeyMCRQMGNURBGUCW-UHFFFAOYSA-N
XLogP7.15
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.55
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 10,17-dimethyl-12,12-diphenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10,17-dimethyl-12,12-diphenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene?
The IUPAC name of 10,17-dimethyl-12,12-diphenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene (CID 118933101) is 10,17-dimethyl-12,12-diphenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene.
What is the SMILES notation for 10,17-dimethyl-12,12-diphenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene?
The canonical SMILES for 10,17-dimethyl-12,12-diphenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene is Cc1nc2c3ccccc3c3c(C)ccc4c3n2c1C(c1ccccc1)(c1ccccc1)C4.
What is the InChIKey of 10,17-dimethyl-12,12-diphenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene?
The InChIKey is MCRQMGNURBGUCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N2/c1-20-17-18-22-19-31(23-11-5-3-6-12-23,24-13-7-4-8-14-24)29-21(2)32-30-26-16-10-9-15-25(26)27(20)28(22)33(29)30/h3-18H,19H2,1-2H3.
What are the key properties of 10,17-dimethyl-12,12-diphenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene?
10,17-dimethyl-12,12-diphenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene has a molecular weight of 424.55 g/mol, XLogP of 7.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10,17-dimethyl-12,12-diphenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene is sourced from PubChem (CID 118933101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).