3-methyl-17-methylidene-27,28-diphenyl-3,5,7,10,25,26,28-heptazaheptacyclo[16.11.0.02,10.04,9.011,16.019,24.025,29]nonacosa-4,6,8,11,13,15,19,21,23,26-decaene

C36H29N7 — CID 129013981

IUPAC3-methyl-17-methylidene-27,28-diphenyl-3,5,7,10,25,26,28-heptazaheptacyclo[16.11.0.02,10.04,9.011,16.019,24.025,29]nonacosa-4,6,8,11,13,15,19,21,23,26-decaene
SMILESC=C1c2ccccc2N2c3cncnc3N(C)C2C2C1c1ccccc1N1N=C(c3ccccc3)N(c3ccccc3)C21
InChIInChI=1S/C36H29N7/c1-23-26-17-9-11-19-28(26)42-30-21-37-22-38-34(30)40(2)35(42)32-31(23)27-18-10-12-20-29(27)43-36(32)41(25-15-7-4-8-16-25)33(39-43)24-13-5-3-6-14-24/h3-22,31-32,35-36H,1H2,2H3
InChIKeyFZBURZIMMOSQFB-UHFFFAOYSA-N
MW559.68 g/mol
LogP6.85
Rot. Bonds2

About 3-methyl-17-methylidene-27,28-diphenyl-3,5,7,10,25,26,28-heptazaheptacyclo[16.11.0.02,10.04,9.011,16.019,24.025,29]nonacosa-4,6,8,11,13,15,19,21,23,26-decaene

3-methyl-17-methylidene-27,28-diphenyl-3,5,7,10,25,26,28-heptazaheptacyclo[16.11.0.02,10.04,9.011,16.019,24.025,29]nonacosa-4,6,8,11,13,15,19,21,23,26-decaene (PubChem CID 129013981) has the molecular formula C36H29N7 and a molecular weight of 559.68 g/mol. Its IUPAC name is 3-methyl-17-methylidene-27,28-diphenyl-3,5,7,10,25,26,28-heptazaheptacyclo[16.11.0.02,10.04,9.011,16.019,24.025,29]nonacosa-4,6,8,11,13,15,19,21,23,26-decaene.

Molecular Properties

Compound Name3-methyl-17-methylidene-27,28-diphenyl-3,5,7,10,25,26,28-heptazaheptacyclo[16.11.0.02,10.04,9.011,16.019,24.025,29]nonacosa-4,6,8,11,13,15,19,21,23,26-decaene
PubChem CID129013981
Molecular FormulaC36H29N7
Molecular Weight559.68 g/mol
Exact Mass559.25
IUPAC Name3-methyl-17-methylidene-27,28-diphenyl-3,5,7,10,25,26,28-heptazaheptacyclo[16.11.0.02,10.04,9.011,16.019,24.025,29]nonacosa-4,6,8,11,13,15,19,21,23,26-decaene
SMILESC=C1c2ccccc2N2c3cncnc3N(C)C2C2C1c1ccccc1N1N=C(c3ccccc3)N(c3ccccc3)C21
InChIInChI=1S/C36H29N7/c1-23-26-17-9-11-19-28(26)42-30-21-37-22-38-34(30)40(2)35(42)32-31(23)27-18-10-12-20-29(27)43-36(32)41(25-15-7-4-8-16-25)33(39-43)24-13-5-3-6-14-24/h3-22,31-32,35-36H,1H2,2H3
InChIKeyFZBURZIMMOSQFB-UHFFFAOYSA-N
XLogP6.85
TPSA51.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.68
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-methyl-17-methylidene-27,28-diphenyl-3,5,7,10,25,26,28-heptazaheptacyclo[16.11.0.02,10.04,9.011,16.019,24.025,29]nonacosa-4,6,8,11,13,15,19,21,23,26-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-17-methylidene-27,28-diphenyl-3,5,7,10,25,26,28-heptazaheptacyclo[16.11.0.02,10.04,9.011,16.019,24.025,29]nonacosa-4,6,8,11,13,15,19,21,23,26-decaene?
The IUPAC name of 3-methyl-17-methylidene-27,28-diphenyl-3,5,7,10,25,26,28-heptazaheptacyclo[16.11.0.02,10.04,9.011,16.019,24.025,29]nonacosa-4,6,8,11,13,15,19,21,23,26-decaene (CID 129013981) is 3-methyl-17-methylidene-27,28-diphenyl-3,5,7,10,25,26,28-heptazaheptacyclo[16.11.0.02,10.04,9.011,16.019,24.025,29]nonacosa-4,6,8,11,13,15,19,21,23,26-decaene.
What is the SMILES notation for 3-methyl-17-methylidene-27,28-diphenyl-3,5,7,10,25,26,28-heptazaheptacyclo[16.11.0.02,10.04,9.011,16.019,24.025,29]nonacosa-4,6,8,11,13,15,19,21,23,26-decaene?
The canonical SMILES for 3-methyl-17-methylidene-27,28-diphenyl-3,5,7,10,25,26,28-heptazaheptacyclo[16.11.0.02,10.04,9.011,16.019,24.025,29]nonacosa-4,6,8,11,13,15,19,21,23,26-decaene is C=C1c2ccccc2N2c3cncnc3N(C)C2C2C1c1ccccc1N1N=C(c3ccccc3)N(c3ccccc3)C21.
What is the InChIKey of 3-methyl-17-methylidene-27,28-diphenyl-3,5,7,10,25,26,28-heptazaheptacyclo[16.11.0.02,10.04,9.011,16.019,24.025,29]nonacosa-4,6,8,11,13,15,19,21,23,26-decaene?
The InChIKey is FZBURZIMMOSQFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29N7/c1-23-26-17-9-11-19-28(26)42-30-21-37-22-38-34(30)40(2)35(42)32-31(23)27-18-10-12-20-29(27)43-36(32)41(25-15-7-4-8-16-25)33(39-43)24-13-5-3-6-14-24/h3-22,31-32,35-36H,1H2,2H3.
What are the key properties of 3-methyl-17-methylidene-27,28-diphenyl-3,5,7,10,25,26,28-heptazaheptacyclo[16.11.0.02,10.04,9.011,16.019,24.025,29]nonacosa-4,6,8,11,13,15,19,21,23,26-decaene?
3-methyl-17-methylidene-27,28-diphenyl-3,5,7,10,25,26,28-heptazaheptacyclo[16.11.0.02,10.04,9.011,16.019,24.025,29]nonacosa-4,6,8,11,13,15,19,21,23,26-decaene has a molecular weight of 559.68 g/mol, XLogP of 6.85, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-17-methylidene-27,28-diphenyl-3,5,7,10,25,26,28-heptazaheptacyclo[16.11.0.02,10.04,9.011,16.019,24.025,29]nonacosa-4,6,8,11,13,15,19,21,23,26-decaene is sourced from PubChem (CID 129013981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).