5,7,28,30-tetrafluoro-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

C60H26F4N4 — CID 169156432

About 5,7,28,30-tetrafluoro-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

5,7,28,30-tetrafluoro-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 169156432) has the molecular formula C60H26F4N4 and a molecular weight of 878.89 g/mol. Its IUPAC name is 5,7,28,30-tetrafluoro-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 Name: 5,7,28,30-tetrafluoro-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: 169156432
• Molecular Formula: C60H26F4N4
• Molecular Weight: 878.89 g/mol
• Exact Mass: 878.21
• IUPAC Name: 5,7,28,30-tetrafluoro-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
• SMILES: N#Cc1cc2c(c3c1C1c4ccccc4C3c3ccccc31)c1c(F)cc(F)c3c4cc5c(cc4n2c31)c1c(F)cc(F)c2c3c4c(c(C#N)cc3n5c12)C1c2ccccc2C4c2ccccc21
• InChI: InChI=1S/C60H26F4N4/c61-37-21-39(63)53-55-43(17-25(23-65)45-47-27-9-1-5-13-31(27)49(57(45)55)32-14-6-2-10-28(32)47)67-41-19-36-42(20-35(41)51(37)59(53)67)68-44-18-26(24-66)46-48-29-11-3-7-15-33(29)50(34-16-8-4-12-30(34)48)58(46)56(44)54-40(64)22-38(62)52(36)60(54)68/h1-22,47-50H
• InChIKey: YUJIQUZDDJQSGP-UHFFFAOYSA-N
• XLogP: 14.26
• TPSA: 56.40 Ų
• H-Bond Acceptors: 4
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	878.89
LogP ≤ 5	14.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5,7,28,30-tetrafluoro-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 5,7,28,30-tetrafluoro-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 169156432) is 5,7,28,30-tetrafluoro-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 5,7,28,30-tetrafluoro-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 5,7,28,30-tetrafluoro-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 N#Cc1cc2c(c3c1C1c4ccccc4C3c3ccccc31)c1c(F)cc(F)c3c4cc5c(cc4n2c31)c1c(F)cc(F)c2c3c4c(c(C#N)cc3n5c12)C1c2ccccc2C4c2ccccc21.

What is the InChIKey of 5,7,28,30-tetrafluoro-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 YUJIQUZDDJQSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H26F4N4/c61-37-21-39(63)53-55-43(17-25(23-65)45-47-27-9-1-5-13-31(27)49(57(45)55)32-14-6-2-10-28(32)47)67-41-19-36-42(20-35(41)51(37)59(53)67)68-44-18-26(24-66)46-48-29-11-3-7-15-33(29)50(34-16-8-4-12-30(34)48)58(46)56(44)54-40(64)22-38(62)52(36)60(54)68/h1-22,47-50H.

What are the key properties of 5,7,28,30-tetrafluoro-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?

5,7,28,30-tetrafluoro-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 878.89 g/mol, XLogP of 14.26, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5,7,28,30-tetrafluoro-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 169156432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).