3,28-dimethyl-17-methylidene-6-(2-methylphenyl)-3,5,7,10,25,28-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 129013986

IUPAC3,28-dimethyl-17-methylidene-6-(2-methylphenyl)-3,5,7,10,25,28-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=C1c2ccccc2N2c3cnc(-c4ccccc4C)nc3N(C)C2C2C1c1ccccc1N1C=CN(C)C21
InChIInChI=1S/C33H30N6/c1-20-11-5-6-12-22(20)30-34-19-27-31(35-30)37(4)33-29-28(21(2)23-13-7-10-16-26(23)39(27)33)24-14-8-9-15-25(24)38-18-17-36(3)32(29)38/h5-19,28-29,32-33H,2H2,1,3-4H3
InChIKeyCEVLSYGHDKBINL-UHFFFAOYSA-N
MW510.65 g/mol
LogP6.36
Rot. Bonds1

About 3,28-dimethyl-17-methylidene-6-(2-methylphenyl)-3,5,7,10,25,28-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-6-(2-methylphenyl)-3,5,7,10,25,28-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 129013986) has the molecular formula C33H30N6 and a molecular weight of 510.65 g/mol. Its IUPAC name is 3,28-dimethyl-17-methylidene-6-(2-methylphenyl)-3,5,7,10,25,28-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-6-(2-methylphenyl)-3,5,7,10,25,28-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 CID129013986
Molecular FormulaC33H30N6
Molecular Weight510.65 g/mol
Exact Mass510.25
IUPAC Name3,28-dimethyl-17-methylidene-6-(2-methylphenyl)-3,5,7,10,25,28-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=C1c2ccccc2N2c3cnc(-c4ccccc4C)nc3N(C)C2C2C1c1ccccc1N1C=CN(C)C21
InChIInChI=1S/C33H30N6/c1-20-11-5-6-12-22(20)30-34-19-27-31(35-30)37(4)33-29-28(21(2)23-13-7-10-16-26(23)39(27)33)24-14-8-9-15-25(24)38-18-17-36(3)32(29)38/h5-19,28-29,32-33H,2H2,1,3-4H3
InChIKeyCEVLSYGHDKBINL-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-6-(2-methylphenyl)-3,5,7,10,25,28-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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Related Compounds

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
3,5-dimethyl-4-[1-methyl-3-(2-methylphenyl)-2H-imidazo[4,5-b]pyrazin-2-yl]-4,5-dihydro-3aH-imidazo[1,2-a]quinoline
CID 126497137
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
7-methyl-9-(2-methylphenyl)-6,6a-dihydro-5H-purino[7,8-a]quinoline
CID 123154019
7,8-dimethyl-9-[2-(4-methylheptan-3-yl)phenyl]-2-(2-methylphenyl)-8H-purine;ethane
CID 145103575
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
9-[2,6-di(propan-2-yl)phenyl]-5-ethenyl-6,7-dimethyl-6,6a-dihydro-5H-purino[7,8-a]quinoline
CID 126497165
17-methylidene-32-phenyl-3-propan-2-yl-3,8,10,25,27,30,32-heptazaoctacyclo[16.15.0.02,10.04,9.011,16.019,24.025,33.026,31]tritriaconta-4(9),5,7,11,13,15,19,21,23,26,28,30-dodecaene
CID 130358944
4-ethyl-6-methyl-9-(2-methylphenyl)-6,8,10,13-tetrazahexacyclo[15.2.1.01,4.05,13.07,12.014,19]icosa-7,9,11,14(19),15,17-hexaene
CID 123219390
2-[2,6-di(propan-2-yl)phenyl]-11-methyl-10,10a-dihydropurino[7,8-a]indole;4-[2,6-di(propan-2-yl)phenyl]-8-methyl-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene;2-[3,5-di(propan-2-yl)-4-pyridinyl]-11-methyl-10,10a-dihydropurino[7,8-a]indole;11-methyl-2-(2-methylphenyl)-10,10a-dihydropurino[7,8-a]indole
CID 157133385
4,5-diethyl-3-methyl-4,5-dihydro-3aH-imidazo[1,2-a]quinoline
CID 145072065
(10Z)-10-[1-ethyl-4-[(3E)-hexa-1,3,5-trien-3-yl]-3-phenyl-3,5,6-triazatetracyclo[8.3.1.02,6.07,12]tetradeca-4,7(12),8,10-tetraen-13-ylidene]-11-methyl-2-(2-methylphenyl)-10aH-purino[7,8-a]indole
CID 163554644

Frequently Asked Questions

What is the IUPAC name of 3,28-dimethyl-17-methylidene-6-(2-methylphenyl)-3,5,7,10,25,28-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-6-(2-methylphenyl)-3,5,7,10,25,28-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 129013986) is 3,28-dimethyl-17-methylidene-6-(2-methylphenyl)-3,5,7,10,25,28-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-6-(2-methylphenyl)-3,5,7,10,25,28-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-6-(2-methylphenyl)-3,5,7,10,25,28-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=C1c2ccccc2N2c3cnc(-c4ccccc4C)nc3N(C)C2C2C1c1ccccc1N1C=CN(C)C21.
What is the InChIKey of 3,28-dimethyl-17-methylidene-6-(2-methylphenyl)-3,5,7,10,25,28-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 CEVLSYGHDKBINL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N6/c1-20-11-5-6-12-22(20)30-34-19-27-31(35-30)37(4)33-29-28(21(2)23-13-7-10-16-26(23)39(27)33)24-14-8-9-15-25(24)38-18-17-36(3)32(29)38/h5-19,28-29,32-33H,2H2,1,3-4H3.
What are the key properties of 3,28-dimethyl-17-methylidene-6-(2-methylphenyl)-3,5,7,10,25,28-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-6-(2-methylphenyl)-3,5,7,10,25,28-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-6-(2-methylphenyl)-3,5,7,10,25,28-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 129013986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).