3-methyl-17-methylidene-33-phenyl-3,6,8,10,26,33-hexazaoctacyclo[17.15.0.02,10.04,9.011,16.020,25.026,34.027,32]tetratriaconta-4,6,8,11,13,15,20,22,24,27,29,31-dodecaene

C36H30N6 — CID 138507493

IUPAC3-methyl-17-methylidene-33-phenyl-3,6,8,10,26,33-hexazaoctacyclo[17.15.0.02,10.04,9.011,16.020,25.026,34.027,32]tetratriaconta-4,6,8,11,13,15,20,22,24,27,29,31-dodecaene
SMILESC=C1CC2c3ccccc3N3c4ccccc4N(c4ccccc4)C3C2C2N(C)c3cncnc3N2c2ccccc21
InChIInChI=1S/C36H30N6/c1-23-20-27-26-15-7-9-17-29(26)41-31-19-11-10-18-30(31)40(24-12-4-3-5-13-24)36(41)33(27)35-39(2)32-21-37-22-38-34(32)42(35)28-16-8-6-14-25(23)28/h3-19,21-22,27,33,35-36H,1,20H2,2H3
InChIKeyQNEIJURGBBEJTM-UHFFFAOYSA-N
MW546.68 g/mol
LogP7.84
Rot. Bonds1

About 3-methyl-17-methylidene-33-phenyl-3,6,8,10,26,33-hexazaoctacyclo[17.15.0.02,10.04,9.011,16.020,25.026,34.027,32]tetratriaconta-4,6,8,11,13,15,20,22,24,27,29,31-dodecaene

3-methyl-17-methylidene-33-phenyl-3,6,8,10,26,33-hexazaoctacyclo[17.15.0.02,10.04,9.011,16.020,25.026,34.027,32]tetratriaconta-4,6,8,11,13,15,20,22,24,27,29,31-dodecaene (PubChem CID 138507493) has the molecular formula C36H30N6 and a molecular weight of 546.68 g/mol. Its IUPAC name is 3-methyl-17-methylidene-33-phenyl-3,6,8,10,26,33-hexazaoctacyclo[17.15.0.02,10.04,9.011,16.020,25.026,34.027,32]tetratriaconta-4,6,8,11,13,15,20,22,24,27,29,31-dodecaene.

Molecular Properties

Compound Name3-methyl-17-methylidene-33-phenyl-3,6,8,10,26,33-hexazaoctacyclo[17.15.0.02,10.04,9.011,16.020,25.026,34.027,32]tetratriaconta-4,6,8,11,13,15,20,22,24,27,29,31-dodecaene
PubChem CID138507493
Molecular FormulaC36H30N6
Molecular Weight546.68 g/mol
Exact Mass546.25
IUPAC Name3-methyl-17-methylidene-33-phenyl-3,6,8,10,26,33-hexazaoctacyclo[17.15.0.02,10.04,9.011,16.020,25.026,34.027,32]tetratriaconta-4,6,8,11,13,15,20,22,24,27,29,31-dodecaene
SMILESC=C1CC2c3ccccc3N3c4ccccc4N(c4ccccc4)C3C2C2N(C)c3cncnc3N2c2ccccc21
InChIInChI=1S/C36H30N6/c1-23-20-27-26-15-7-9-17-29(26)41-31-19-11-10-18-30(31)40(24-12-4-3-5-13-24)36(41)33(27)35-39(2)32-21-37-22-38-34(32)42(35)28-16-8-6-14-25(23)28/h3-19,21-22,27,33,35-36H,1,20H2,2H3
InChIKeyQNEIJURGBBEJTM-UHFFFAOYSA-N
XLogP7.84
TPSA38.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.68
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-methyl-17-methylidene-33-phenyl-3,6,8,10,26,33-hexazaoctacyclo[17.15.0.02,10.04,9.011,16.020,25.026,34.027,32]tetratriaconta-4,6,8,11,13,15,20,22,24,27,29,31-dodecaene with MolForge

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Related Compounds

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
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
3,19-dimethyl-33-phenyl-3,6,8,10,26,33-hexazaoctacyclo[17.15.0.02,10.04,9.011,16.020,25.026,34.027,32]tetratriaconta-4,6,8,11,13,15,20,22,24,27,29,31-dodecaene
CID 134386237
18-methyl-36-methylidene-22-phenyl-12-oxa-15,18,22,24,27,29-hexazanonacyclo[18.17.0.02,14.05,13.06,11.015,19.021,29.023,28.030,35]heptatriaconta-2(14),3,5(13),6,8,10,16,23,25,27,30,32,34-tridecaene
CID 139537713
20,22-dimethyl-17-phenyl-10,17,22,24,26,29-hexazadecacyclo[31.2.1.02,20.03,19.04,9.010,18.011,16.021,29.023,28.030,35]hexatriaconta-3(19),4,6,8,11,13,15,23,25,27,30(35),31,33-tridecaene
CID 163833980
5-ethenyl-6-methyl-7-pyridin-3-yl-6,6a-dihydro-5H-purino[7,8-a]quinoline
CID 139460775
8,9,10,10,12-pentamethyl-1,12,15,17-tetrazatetracyclo[9.7.0.02,7.013,18]octadeca-2,4,6,13,15,17-hexaene
CID 146532702
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
5,5-diethyl-7-methyl-6-methylidene-6aH-purino[9,8-a]quinoline
CID 145283578
1-methyl-17-methylidene-3,28,29-triphenyl-3,5,8,10,26,29-hexazaheptacyclo[17.11.0.02,10.04,9.011,16.020,25.026,30]triaconta-4,6,8,11,13,15,20,22,24,27-decaene
CID 137386747
5,6-dimethyl-7-propan-2-yl-6,6a-dihydro-5H-purino[7,8-a]quinoline
CID 138752470
18,32-dimethyl-17-methylidene-3-phenyl-3,5,8,10,25,32-hexazaoctacyclo[16.15.0.02,10.04,9.011,16.019,24.025,33.026,31]tritriaconta-4,6,8,11,13,15,19(24),20,22,26,28,30-dodecaene-21-carbonitrile
CID 130359120

Frequently Asked Questions

What is the IUPAC name of 3-methyl-17-methylidene-33-phenyl-3,6,8,10,26,33-hexazaoctacyclo[17.15.0.02,10.04,9.011,16.020,25.026,34.027,32]tetratriaconta-4,6,8,11,13,15,20,22,24,27,29,31-dodecaene?
The IUPAC name of 3-methyl-17-methylidene-33-phenyl-3,6,8,10,26,33-hexazaoctacyclo[17.15.0.02,10.04,9.011,16.020,25.026,34.027,32]tetratriaconta-4,6,8,11,13,15,20,22,24,27,29,31-dodecaene (CID 138507493) is 3-methyl-17-methylidene-33-phenyl-3,6,8,10,26,33-hexazaoctacyclo[17.15.0.02,10.04,9.011,16.020,25.026,34.027,32]tetratriaconta-4,6,8,11,13,15,20,22,24,27,29,31-dodecaene.
What is the SMILES notation for 3-methyl-17-methylidene-33-phenyl-3,6,8,10,26,33-hexazaoctacyclo[17.15.0.02,10.04,9.011,16.020,25.026,34.027,32]tetratriaconta-4,6,8,11,13,15,20,22,24,27,29,31-dodecaene?
The canonical SMILES for 3-methyl-17-methylidene-33-phenyl-3,6,8,10,26,33-hexazaoctacyclo[17.15.0.02,10.04,9.011,16.020,25.026,34.027,32]tetratriaconta-4,6,8,11,13,15,20,22,24,27,29,31-dodecaene is C=C1CC2c3ccccc3N3c4ccccc4N(c4ccccc4)C3C2C2N(C)c3cncnc3N2c2ccccc21.
What is the InChIKey of 3-methyl-17-methylidene-33-phenyl-3,6,8,10,26,33-hexazaoctacyclo[17.15.0.02,10.04,9.011,16.020,25.026,34.027,32]tetratriaconta-4,6,8,11,13,15,20,22,24,27,29,31-dodecaene?
The InChIKey is QNEIJURGBBEJTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30N6/c1-23-20-27-26-15-7-9-17-29(26)41-31-19-11-10-18-30(31)40(24-12-4-3-5-13-24)36(41)33(27)35-39(2)32-21-37-22-38-34(32)42(35)28-16-8-6-14-25(23)28/h3-19,21-22,27,33,35-36H,1,20H2,2H3.
What are the key properties of 3-methyl-17-methylidene-33-phenyl-3,6,8,10,26,33-hexazaoctacyclo[17.15.0.02,10.04,9.011,16.020,25.026,34.027,32]tetratriaconta-4,6,8,11,13,15,20,22,24,27,29,31-dodecaene?
3-methyl-17-methylidene-33-phenyl-3,6,8,10,26,33-hexazaoctacyclo[17.15.0.02,10.04,9.011,16.020,25.026,34.027,32]tetratriaconta-4,6,8,11,13,15,20,22,24,27,29,31-dodecaene has a molecular weight of 546.68 g/mol, XLogP of 7.84, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-17-methylidene-33-phenyl-3,6,8,10,26,33-hexazaoctacyclo[17.15.0.02,10.04,9.011,16.020,25.026,34.027,32]tetratriaconta-4,6,8,11,13,15,20,22,24,27,29,31-dodecaene is sourced from PubChem (CID 138507493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).