29-methyl-19-methylidene-3-phenyl-3,5,8,10,26,29-hexazaheptacyclo[15.13.0.02,10.04,9.011,16.020,25.026,30]triaconta-4,6,8,11,13,15,20,22,24,27-decaene

C32H28N6 — CID 135163901

IUPAC29-methyl-19-methylidene-3-phenyl-3,5,8,10,26,29-hexazaheptacyclo[15.13.0.02,10.04,9.011,16.020,25.026,30]triaconta-4,6,8,11,13,15,20,22,24,27-decaene
SMILESC=C1CC2c3ccccc3N3c4nccnc4N(c4ccccc4)C3C2C2N(C)C=CN2c2ccccc21
InChIInChI=1S/C32H28N6/c1-21-20-25-24-13-7-9-15-27(24)38-30-29(33-16-17-34-30)37(22-10-4-3-5-11-22)32(38)28(25)31-35(2)18-19-36(31)26-14-8-6-12-23(21)26/h3-19,25,28,31-32H,1,20H2,2H3
InChIKeyJMCSWKPJJUHBGK-UHFFFAOYSA-N
MW496.62 g/mol
LogP6.47
Rot. Bonds1

About 29-methyl-19-methylidene-3-phenyl-3,5,8,10,26,29-hexazaheptacyclo[15.13.0.02,10.04,9.011,16.020,25.026,30]triaconta-4,6,8,11,13,15,20,22,24,27-decaene

29-methyl-19-methylidene-3-phenyl-3,5,8,10,26,29-hexazaheptacyclo[15.13.0.02,10.04,9.011,16.020,25.026,30]triaconta-4,6,8,11,13,15,20,22,24,27-decaene (PubChem CID 135163901) has the molecular formula C32H28N6 and a molecular weight of 496.62 g/mol. Its IUPAC name is 29-methyl-19-methylidene-3-phenyl-3,5,8,10,26,29-hexazaheptacyclo[15.13.0.02,10.04,9.011,16.020,25.026,30]triaconta-4,6,8,11,13,15,20,22,24,27-decaene.

Molecular Properties

Compound Name29-methyl-19-methylidene-3-phenyl-3,5,8,10,26,29-hexazaheptacyclo[15.13.0.02,10.04,9.011,16.020,25.026,30]triaconta-4,6,8,11,13,15,20,22,24,27-decaene
PubChem CID135163901
Molecular FormulaC32H28N6
Molecular Weight496.62 g/mol
Exact Mass496.24
IUPAC Name29-methyl-19-methylidene-3-phenyl-3,5,8,10,26,29-hexazaheptacyclo[15.13.0.02,10.04,9.011,16.020,25.026,30]triaconta-4,6,8,11,13,15,20,22,24,27-decaene
SMILESC=C1CC2c3ccccc3N3c4nccnc4N(c4ccccc4)C3C2C2N(C)C=CN2c2ccccc21
InChIInChI=1S/C32H28N6/c1-21-20-25-24-13-7-9-15-27(24)38-30-29(33-16-17-34-30)37(22-10-4-3-5-11-22)32(38)28(25)31-35(2)18-19-36(31)26-14-8-6-12-23(21)26/h3-19,25,28,31-32H,1,20H2,2H3
InChIKeyJMCSWKPJJUHBGK-UHFFFAOYSA-N
XLogP6.47
TPSA38.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.62
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 29-methyl-19-methylidene-3-phenyl-3,5,8,10,26,29-hexazaheptacyclo[15.13.0.02,10.04,9.011,16.020,25.026,30]triaconta-4,6,8,11,13,15,20,22,24,27-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 29-methyl-19-methylidene-3-phenyl-3,5,8,10,26,29-hexazaheptacyclo[15.13.0.02,10.04,9.011,16.020,25.026,30]triaconta-4,6,8,11,13,15,20,22,24,27-decaene?
The IUPAC name of 29-methyl-19-methylidene-3-phenyl-3,5,8,10,26,29-hexazaheptacyclo[15.13.0.02,10.04,9.011,16.020,25.026,30]triaconta-4,6,8,11,13,15,20,22,24,27-decaene (CID 135163901) is 29-methyl-19-methylidene-3-phenyl-3,5,8,10,26,29-hexazaheptacyclo[15.13.0.02,10.04,9.011,16.020,25.026,30]triaconta-4,6,8,11,13,15,20,22,24,27-decaene.
What is the SMILES notation for 29-methyl-19-methylidene-3-phenyl-3,5,8,10,26,29-hexazaheptacyclo[15.13.0.02,10.04,9.011,16.020,25.026,30]triaconta-4,6,8,11,13,15,20,22,24,27-decaene?
The canonical SMILES for 29-methyl-19-methylidene-3-phenyl-3,5,8,10,26,29-hexazaheptacyclo[15.13.0.02,10.04,9.011,16.020,25.026,30]triaconta-4,6,8,11,13,15,20,22,24,27-decaene is C=C1CC2c3ccccc3N3c4nccnc4N(c4ccccc4)C3C2C2N(C)C=CN2c2ccccc21.
What is the InChIKey of 29-methyl-19-methylidene-3-phenyl-3,5,8,10,26,29-hexazaheptacyclo[15.13.0.02,10.04,9.011,16.020,25.026,30]triaconta-4,6,8,11,13,15,20,22,24,27-decaene?
The InChIKey is JMCSWKPJJUHBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N6/c1-21-20-25-24-13-7-9-15-27(24)38-30-29(33-16-17-34-30)37(22-10-4-3-5-11-22)32(38)28(25)31-35(2)18-19-36(31)26-14-8-6-12-23(21)26/h3-19,25,28,31-32H,1,20H2,2H3.
What are the key properties of 29-methyl-19-methylidene-3-phenyl-3,5,8,10,26,29-hexazaheptacyclo[15.13.0.02,10.04,9.011,16.020,25.026,30]triaconta-4,6,8,11,13,15,20,22,24,27-decaene?
29-methyl-19-methylidene-3-phenyl-3,5,8,10,26,29-hexazaheptacyclo[15.13.0.02,10.04,9.011,16.020,25.026,30]triaconta-4,6,8,11,13,15,20,22,24,27-decaene has a molecular weight of 496.62 g/mol, XLogP of 6.47, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 29-methyl-19-methylidene-3-phenyl-3,5,8,10,26,29-hexazaheptacyclo[15.13.0.02,10.04,9.011,16.020,25.026,30]triaconta-4,6,8,11,13,15,20,22,24,27-decaene is sourced from PubChem (CID 135163901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).