3,28-dimethyl-17-methylidene-7-(2-methylphenyl)-3,6,8,10,25,28-hexazaheptacyclo[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

C33H30N6 — CID 129013989

IUPAC3,28-dimethyl-17-methylidene-7-(2-methylphenyl)-3,6,8,10,25,28-hexazaheptacyclo[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=C1c2ccccc2N2c3nc(-c4ccccc4C)ncc3N(C)C2C2C1c1ccccc1N1C=CN(C)C21
InChIInChI=1S/C33H30N6/c1-20-11-5-6-12-22(20)30-34-19-27-31(35-30)39-26-16-10-7-13-23(26)21(2)28-24-14-8-9-15-25(24)38-18-17-36(3)32(38)29(28)33(39)37(27)4/h5-19,28-29,32-33H,2H2,1,3-4H3
InChIKeyQWCFPFDYTPVMMT-UHFFFAOYSA-N
MW510.65 g/mol
LogP6.36
Rot. Bonds1

About 3,28-dimethyl-17-methylidene-7-(2-methylphenyl)-3,6,8,10,25,28-hexazaheptacyclo[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

3,28-dimethyl-17-methylidene-7-(2-methylphenyl)-3,6,8,10,25,28-hexazaheptacyclo[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 129013989) has the molecular formula C33H30N6 and a molecular weight of 510.65 g/mol. Its IUPAC name is 3,28-dimethyl-17-methylidene-7-(2-methylphenyl)-3,6,8,10,25,28-hexazaheptacyclo[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 Name3,28-dimethyl-17-methylidene-7-(2-methylphenyl)-3,6,8,10,25,28-hexazaheptacyclo[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 CID129013989
Molecular FormulaC33H30N6
Molecular Weight510.65 g/mol
Exact Mass510.25
IUPAC Name3,28-dimethyl-17-methylidene-7-(2-methylphenyl)-3,6,8,10,25,28-hexazaheptacyclo[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=C1c2ccccc2N2c3nc(-c4ccccc4C)ncc3N(C)C2C2C1c1ccccc1N1C=CN(C)C21
InChIInChI=1S/C33H30N6/c1-20-11-5-6-12-22(20)30-34-19-27-31(35-30)39-26-16-10-7-13-23(26)21(2)28-24-14-8-9-15-25(24)38-18-17-36(3)32(38)29(28)33(39)37(27)4/h5-19,28-29,32-33H,2H2,1,3-4H3
InChIKeyQWCFPFDYTPVMMT-UHFFFAOYSA-N
XLogP6.36
TPSA38.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.65
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3,28-dimethyl-17-methylidene-7-(2-methylphenyl)-3,6,8,10,25,28-hexazaheptacyclo[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 3,28-dimethyl-17-methylidene-7-(2-methylphenyl)-3,6,8,10,25,28-hexazaheptacyclo[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 3,28-dimethyl-17-methylidene-7-(2-methylphenyl)-3,6,8,10,25,28-hexazaheptacyclo[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 129013989) is 3,28-dimethyl-17-methylidene-7-(2-methylphenyl)-3,6,8,10,25,28-hexazaheptacyclo[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 3,28-dimethyl-17-methylidene-7-(2-methylphenyl)-3,6,8,10,25,28-hexazaheptacyclo[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 3,28-dimethyl-17-methylidene-7-(2-methylphenyl)-3,6,8,10,25,28-hexazaheptacyclo[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=C1c2ccccc2N2c3nc(-c4ccccc4C)ncc3N(C)C2C2C1c1ccccc1N1C=CN(C)C21.
What is the InChIKey of 3,28-dimethyl-17-methylidene-7-(2-methylphenyl)-3,6,8,10,25,28-hexazaheptacyclo[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 QWCFPFDYTPVMMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N6/c1-20-11-5-6-12-22(20)30-34-19-27-31(35-30)39-26-16-10-7-13-23(26)21(2)28-24-14-8-9-15-25(24)38-18-17-36(3)32(38)29(28)33(39)37(27)4/h5-19,28-29,32-33H,2H2,1,3-4H3.
What are the key properties of 3,28-dimethyl-17-methylidene-7-(2-methylphenyl)-3,6,8,10,25,28-hexazaheptacyclo[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?
3,28-dimethyl-17-methylidene-7-(2-methylphenyl)-3,6,8,10,25,28-hexazaheptacyclo[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 510.65 g/mol, XLogP of 6.36, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,28-dimethyl-17-methylidene-7-(2-methylphenyl)-3,6,8,10,25,28-hexazaheptacyclo[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 129013989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).