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

C36H31N7 — CID 130358944

IUPAC17-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
SMILESC=C1c2ccccc2N2c3ncccc3N(C(C)C)C2C2C1c1ccccc1N1c3nccnc3N(c3ccccc3)C21
InChIInChI=1S/C36H31N7/c1-22(2)40-29-18-11-19-37-32(29)42-27-16-9-7-14-25(27)23(3)30-26-15-8-10-17-28(26)43-34-33(38-20-21-39-34)41(24-12-5-4-6-13-24)36(43)31(30)35(40)42/h4-22,30-31,35-36H,3H2,1-2H3
InChIKeyUZEMRKXPNWZBEG-UHFFFAOYSA-N
MW561.69 g/mol
LogP7.62
Rot. Bonds2

About 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

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 (PubChem CID 130358944) has the molecular formula C36H31N7 and a molecular weight of 561.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name17-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
PubChem CID130358944
Molecular FormulaC36H31N7
Molecular Weight561.69 g/mol
Exact Mass561.26
IUPAC Name17-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
SMILESC=C1c2ccccc2N2c3ncccc3N(C(C)C)C2C2C1c1ccccc1N1c3nccnc3N(c3ccccc3)C21
InChIInChI=1S/C36H31N7/c1-22(2)40-29-18-11-19-37-32(29)42-27-16-9-7-14-25(27)23(3)30-26-15-8-10-17-28(26)43-34-33(38-20-21-39-34)41(24-12-5-4-6-13-24)36(43)31(30)35(40)42/h4-22,30-31,35-36H,3H2,1-2H3
InChIKeyUZEMRKXPNWZBEG-UHFFFAOYSA-N
XLogP7.62
TPSA51.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.69
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 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
8-ethenyl-9-methyl-11-(2-phenylphenyl)-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene
CID 129305002
(2R)-2-methyl-3-(2-methylphenyl)-1-propan-2-yl-2H-imidazo[4,5-b]pyridine
CID 118084606
8,9-dimethyl-11-phenyl-8-(10-phenyl-10a,11-dihydroindolo[1,2-a]benzimidazol-11-yl)-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene
CID 163954347
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
(10R)-8,9,11-trimethyl-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene
CID 166931997
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
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
4-bromo-8,9-dimethyl-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene
CID 144782447
8,9-diethyl-8-methyl-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene
CID 123285328
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C1c2ccccc2N2c3ncccc3N(C(C)C)C2C2C1c1ccccc1N1c3nccnc3N(c3ccccc3)C21.
What is the InChIKey of 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?
The InChIKey is UZEMRKXPNWZBEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31N7/c1-22(2)40-29-18-11-19-37-32(29)42-27-16-9-7-14-25(27)23(3)30-26-15-8-10-17-28(26)43-34-33(38-20-21-39-34)41(24-12-5-4-6-13-24)36(43)31(30)35(40)42/h4-22,30-31,35-36H,3H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 561.69 g/mol, XLogP of 7.62, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 130358944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).