6-methyl-29-(trifluoromethyl)-12,35-diazaheptadecacyclo[38.6.6.617,24.14,35.112,27.02,39.03,36.09,34.011,32.013,26.016,25.018,23.041,46.047,52.08,53.031,54.055,60]hexaconta-2(39),3(36),4,6,8(53),9,11(32),13(26),14,16(25),18,20,22,27,29,31(54),33,37,41,43,45,47,49,51,55,57,59-heptacosaene-15,38-dicarbonitrile

C62H31F3N4 — CID 169156492

IUPAC6-methyl-29-(trifluoromethyl)-12,35-diazaheptadecacyclo[38.6.6.617,24.14,35.112,27.02,39.03,36.09,34.011,32.013,26.016,25.018,23.041,46.047,52.08,53.031,54.055,60]hexaconta-2(39),3(36),4,6,8(53),9,11(32),13(26),14,16(25),18,20,22,27,29,31(54),33,37,41,43,45,47,49,51,55,57,59-heptacosaene-15,38-dicarbonitrile
SMILESCc1cc2c3cc4c(cc3n3c5cc(C#N)c6c(c5c(c1)c23)C1c2ccccc2C6c2ccccc21)c1cc(C(F)(F)F)cc2c3c5c(c(C#N)cc3n4c12)C1c2ccccc2C5c2ccccc21
InChIInChI=1S/C62H31F3N4/c1-28-18-42-40-24-47-41(25-46(40)68-48-20-29(26-66)50-52-32-10-2-6-14-36(32)54(37-15-7-3-11-33(37)52)58(50)56(48)44(19-28)60(42)68)43-22-31(62(63,64)65)23-45-57-49(69(47)61(43)45)21-30(27-67)51-53-34-12-4-8-16-38(34)55(59(51)57)39-17-9-5-13-35(39)53/h2-25,52-55H,1H3
InChIKeyHVGMRVKPYRZLKH-UHFFFAOYSA-N
MW888.95 g/mol
LogP15.03
Rot. Bonds

About 6-methyl-29-(trifluoromethyl)-12,35-diazaheptadecacyclo[38.6.6.617,24.14,35.112,27.02,39.03,36.09,34.011,32.013,26.016,25.018,23.041,46.047,52.08,53.031,54.055,60]hexaconta-2(39),3(36),4,6,8(53),9,11(32),13(26),14,16(25),18,20,22,27,29,31(54),33,37,41,43,45,47,49,51,55,57,59-heptacosaene-15,38-dicarbonitrile

6-methyl-29-(trifluoromethyl)-12,35-diazaheptadecacyclo[38.6.6.617,24.14,35.112,27.02,39.03,36.09,34.011,32.013,26.016,25.018,23.041,46.047,52.08,53.031,54.055,60]hexaconta-2(39),3(36),4,6,8(53),9,11(32),13(26),14,16(25),18,20,22,27,29,31(54),33,37,41,43,45,47,49,51,55,57,59-heptacosaene-15,38-dicarbonitrile (PubChem CID 169156492) has the molecular formula C62H31F3N4 and a molecular weight of 888.95 g/mol. Its IUPAC name is 6-methyl-29-(trifluoromethyl)-12,35-diazaheptadecacyclo[38.6.6.617,24.14,35.112,27.02,39.03,36.09,34.011,32.013,26.016,25.018,23.041,46.047,52.08,53.031,54.055,60]hexaconta-2(39),3(36),4,6,8(53),9,11(32),13(26),14,16(25),18,20,22,27,29,31(54),33,37,41,43,45,47,49,51,55,57,59-heptacosaene-15,38-dicarbonitrile.

Molecular Properties

Compound Name6-methyl-29-(trifluoromethyl)-12,35-diazaheptadecacyclo[38.6.6.617,24.14,35.112,27.02,39.03,36.09,34.011,32.013,26.016,25.018,23.041,46.047,52.08,53.031,54.055,60]hexaconta-2(39),3(36),4,6,8(53),9,11(32),13(26),14,16(25),18,20,22,27,29,31(54),33,37,41,43,45,47,49,51,55,57,59-heptacosaene-15,38-dicarbonitrile
PubChem CID169156492
Molecular FormulaC62H31F3N4
Molecular Weight888.95 g/mol
Exact Mass888.25
IUPAC Name6-methyl-29-(trifluoromethyl)-12,35-diazaheptadecacyclo[38.6.6.617,24.14,35.112,27.02,39.03,36.09,34.011,32.013,26.016,25.018,23.041,46.047,52.08,53.031,54.055,60]hexaconta-2(39),3(36),4,6,8(53),9,11(32),13(26),14,16(25),18,20,22,27,29,31(54),33,37,41,43,45,47,49,51,55,57,59-heptacosaene-15,38-dicarbonitrile
SMILESCc1cc2c3cc4c(cc3n3c5cc(C#N)c6c(c5c(c1)c23)C1c2ccccc2C6c2ccccc21)c1cc(C(F)(F)F)cc2c3c5c(c(C#N)cc3n4c12)C1c2ccccc2C5c2ccccc21
InChIInChI=1S/C62H31F3N4/c1-28-18-42-40-24-47-41(25-46(40)68-48-20-29(26-66)50-52-32-10-2-6-14-36(32)54(37-15-7-3-11-33(37)52)58(50)56(48)44(19-28)60(42)68)43-22-31(62(63,64)65)23-45-57-49(69(47)61(43)45)21-30(27-67)51-53-34-12-4-8-16-38(34)55(59(51)57)39-17-9-5-13-35(39)53/h2-25,52-55H,1H3
InChIKeyHVGMRVKPYRZLKH-UHFFFAOYSA-N
XLogP15.03
TPSA56.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500888.95
LogP ≤ 515.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-methyl-29-(trifluoromethyl)-12,35-diazaheptadecacyclo[38.6.6.617,24.14,35.112,27.02,39.03,36.09,34.011,32.013,26.016,25.018,23.041,46.047,52.08,53.031,54.055,60]hexaconta-2(39),3(36),4,6,8(53),9,11(32),13(26),14,16(25),18,20,22,27,29,31(54),33,37,41,43,45,47,49,51,55,57,59-heptacosaene-15,38-dicarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-29-(trifluoromethyl)-12,35-diazaheptadecacyclo[38.6.6.617,24.14,35.112,27.02,39.03,36.09,34.011,32.013,26.016,25.018,23.041,46.047,52.08,53.031,54.055,60]hexaconta-2(39),3(36),4,6,8(53),9,11(32),13(26),14,16(25),18,20,22,27,29,31(54),33,37,41,43,45,47,49,51,55,57,59-heptacosaene-15,38-dicarbonitrile?
The IUPAC name of 6-methyl-29-(trifluoromethyl)-12,35-diazaheptadecacyclo[38.6.6.617,24.14,35.112,27.02,39.03,36.09,34.011,32.013,26.016,25.018,23.041,46.047,52.08,53.031,54.055,60]hexaconta-2(39),3(36),4,6,8(53),9,11(32),13(26),14,16(25),18,20,22,27,29,31(54),33,37,41,43,45,47,49,51,55,57,59-heptacosaene-15,38-dicarbonitrile (CID 169156492) is 6-methyl-29-(trifluoromethyl)-12,35-diazaheptadecacyclo[38.6.6.617,24.14,35.112,27.02,39.03,36.09,34.011,32.013,26.016,25.018,23.041,46.047,52.08,53.031,54.055,60]hexaconta-2(39),3(36),4,6,8(53),9,11(32),13(26),14,16(25),18,20,22,27,29,31(54),33,37,41,43,45,47,49,51,55,57,59-heptacosaene-15,38-dicarbonitrile.
What is the SMILES notation for 6-methyl-29-(trifluoromethyl)-12,35-diazaheptadecacyclo[38.6.6.617,24.14,35.112,27.02,39.03,36.09,34.011,32.013,26.016,25.018,23.041,46.047,52.08,53.031,54.055,60]hexaconta-2(39),3(36),4,6,8(53),9,11(32),13(26),14,16(25),18,20,22,27,29,31(54),33,37,41,43,45,47,49,51,55,57,59-heptacosaene-15,38-dicarbonitrile?
The canonical SMILES for 6-methyl-29-(trifluoromethyl)-12,35-diazaheptadecacyclo[38.6.6.617,24.14,35.112,27.02,39.03,36.09,34.011,32.013,26.016,25.018,23.041,46.047,52.08,53.031,54.055,60]hexaconta-2(39),3(36),4,6,8(53),9,11(32),13(26),14,16(25),18,20,22,27,29,31(54),33,37,41,43,45,47,49,51,55,57,59-heptacosaene-15,38-dicarbonitrile is Cc1cc2c3cc4c(cc3n3c5cc(C#N)c6c(c5c(c1)c23)C1c2ccccc2C6c2ccccc21)c1cc(C(F)(F)F)cc2c3c5c(c(C#N)cc3n4c12)C1c2ccccc2C5c2ccccc21.
What is the InChIKey of 6-methyl-29-(trifluoromethyl)-12,35-diazaheptadecacyclo[38.6.6.617,24.14,35.112,27.02,39.03,36.09,34.011,32.013,26.016,25.018,23.041,46.047,52.08,53.031,54.055,60]hexaconta-2(39),3(36),4,6,8(53),9,11(32),13(26),14,16(25),18,20,22,27,29,31(54),33,37,41,43,45,47,49,51,55,57,59-heptacosaene-15,38-dicarbonitrile?
The InChIKey is HVGMRVKPYRZLKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H31F3N4/c1-28-18-42-40-24-47-41(25-46(40)68-48-20-29(26-66)50-52-32-10-2-6-14-36(32)54(37-15-7-3-11-33(37)52)58(50)56(48)44(19-28)60(42)68)43-22-31(62(63,64)65)23-45-57-49(69(47)61(43)45)21-30(27-67)51-53-34-12-4-8-16-38(34)55(59(51)57)39-17-9-5-13-35(39)53/h2-25,52-55H,1H3.
What are the key properties of 6-methyl-29-(trifluoromethyl)-12,35-diazaheptadecacyclo[38.6.6.617,24.14,35.112,27.02,39.03,36.09,34.011,32.013,26.016,25.018,23.041,46.047,52.08,53.031,54.055,60]hexaconta-2(39),3(36),4,6,8(53),9,11(32),13(26),14,16(25),18,20,22,27,29,31(54),33,37,41,43,45,47,49,51,55,57,59-heptacosaene-15,38-dicarbonitrile?
6-methyl-29-(trifluoromethyl)-12,35-diazaheptadecacyclo[38.6.6.617,24.14,35.112,27.02,39.03,36.09,34.011,32.013,26.016,25.018,23.041,46.047,52.08,53.031,54.055,60]hexaconta-2(39),3(36),4,6,8(53),9,11(32),13(26),14,16(25),18,20,22,27,29,31(54),33,37,41,43,45,47,49,51,55,57,59-heptacosaene-15,38-dicarbonitrile has a molecular weight of 888.95 g/mol, XLogP of 15.03, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-29-(trifluoromethyl)-12,35-diazaheptadecacyclo[38.6.6.617,24.14,35.112,27.02,39.03,36.09,34.011,32.013,26.016,25.018,23.041,46.047,52.08,53.031,54.055,60]hexaconta-2(39),3(36),4,6,8(53),9,11(32),13(26),14,16(25),18,20,22,27,29,31(54),33,37,41,43,45,47,49,51,55,57,59-heptacosaene-15,38-dicarbonitrile is sourced from PubChem (CID 169156492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).