5,7,28,30-tetrafluoro-10,33-diphenyl-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(53),5,7,9,11(32),13(26),14,16(25),18,20,22,27(54),28,30,33,37,41,43,45,47,49,51,55,57,59-heptacosaene-15,38-dicarbonitrile

C72H34F4N4 — CID 169156490

About 5,7,28,30-tetrafluoro-10,33-diphenyl-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(53),5,7,9,11(32),13(26),14,16(25),18,20,22,27(54),28,30,33,37,41,43,45,47,49,51,55,57,59-heptacosaene-15,38-dicarbonitrile

5,7,28,30-tetrafluoro-10,33-diphenyl-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(53),5,7,9,11(32),13(26),14,16(25),18,20,22,27(54),28,30,33,37,41,43,45,47,49,51,55,57,59-heptacosaene-15,38-dicarbonitrile (PubChem CID 169156490) has the molecular formula C72H34F4N4 and a molecular weight of 1031.08 g/mol. Its IUPAC name is 5,7,28,30-tetrafluoro-10,33-diphenyl-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(53),5,7,9,11(32),13(26),14,16(25),18,20,22,27(54),28,30,33,37,41,43,45,47,49,51,55,57,59-heptacosaene-15,38-dicarbonitrile.

Molecular Properties

• Compound Name: 5,7,28,30-tetrafluoro-10,33-diphenyl-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(53),5,7,9,11(32),13(26),14,16(25),18,20,22,27(54),28,30,33,37,41,43,45,47,49,51,55,57,59-heptacosaene-15,38-dicarbonitrile
• PubChem CID: 169156490
• Molecular Formula: C72H34F4N4
• Molecular Weight: 1031.08 g/mol
• Exact Mass: 1030.27
• IUPAC Name: 5,7,28,30-tetrafluoro-10,33-diphenyl-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(53),5,7,9,11(32),13(26),14,16(25),18,20,22,27(54),28,30,33,37,41,43,45,47,49,51,55,57,59-heptacosaene-15,38-dicarbonitrile
• SMILES: N#Cc1cc2c(c3c1C1c4ccccc4C3c3ccccc31)c1c(F)cc(F)c3c4c(-c5ccccc5)c5c(c(-c6ccccc6)c4n2c13)c1c(F)cc(F)c2c3c4c(c(C#N)cc3n5c21)C1c2ccccc2C4c2ccccc21
• InChI: InChI=1S/C72H34F4N4/c73-45-29-47(75)61-67-53(33-15-3-1-4-16-33)69-68(62-48(76)30-46(74)60-63-49(79(69)72(60)62)27-35(31-77)51-55-37-19-7-11-23-41(37)57(65(51)63)42-24-12-8-20-38(42)55)54(34-17-5-2-6-18-34)70(67)80-50-28-36(32-78)52-56-39-21-9-13-25-43(39)58(44-26-14-10-22-40(44)56)66(52)64(50)59(45)71(61)80/h1-30,55-58H
• InChIKey: SLDGUJPJPJRMRK-UHFFFAOYSA-N
• XLogP: 17.59
• TPSA: 56.40 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1031.08
LogP ≤ 5	17.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5,7,28,30-tetrafluoro-10,33-diphenyl-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(53),5,7,9,11(32),13(26),14,16(25),18,20,22,27(54),28,30,33,37,41,43,45,47,49,51,55,57,59-heptacosaene-15,38-dicarbonitrile?

The IUPAC name of 5,7,28,30-tetrafluoro-10,33-diphenyl-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(53),5,7,9,11(32),13(26),14,16(25),18,20,22,27(54),28,30,33,37,41,43,45,47,49,51,55,57,59-heptacosaene-15,38-dicarbonitrile (CID 169156490) is 5,7,28,30-tetrafluoro-10,33-diphenyl-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(53),5,7,9,11(32),13(26),14,16(25),18,20,22,27(54),28,30,33,37,41,43,45,47,49,51,55,57,59-heptacosaene-15,38-dicarbonitrile.

What is the SMILES notation for 5,7,28,30-tetrafluoro-10,33-diphenyl-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(53),5,7,9,11(32),13(26),14,16(25),18,20,22,27(54),28,30,33,37,41,43,45,47,49,51,55,57,59-heptacosaene-15,38-dicarbonitrile?

The canonical SMILES for 5,7,28,30-tetrafluoro-10,33-diphenyl-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(53),5,7,9,11(32),13(26),14,16(25),18,20,22,27(54),28,30,33,37,41,43,45,47,49,51,55,57,59-heptacosaene-15,38-dicarbonitrile is N#Cc1cc2c(c3c1C1c4ccccc4C3c3ccccc31)c1c(F)cc(F)c3c4c(-c5ccccc5)c5c(c(-c6ccccc6)c4n2c13)c1c(F)cc(F)c2c3c4c(c(C#N)cc3n5c21)C1c2ccccc2C4c2ccccc21.

What is the InChIKey of 5,7,28,30-tetrafluoro-10,33-diphenyl-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(53),5,7,9,11(32),13(26),14,16(25),18,20,22,27(54),28,30,33,37,41,43,45,47,49,51,55,57,59-heptacosaene-15,38-dicarbonitrile?

The InChIKey is SLDGUJPJPJRMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H34F4N4/c73-45-29-47(75)61-67-53(33-15-3-1-4-16-33)69-68(62-48(76)30-46(74)60-63-49(79(69)72(60)62)27-35(31-77)51-55-37-19-7-11-23-41(37)57(65(51)63)42-24-12-8-20-38(42)55)54(34-17-5-2-6-18-34)70(67)80-50-28-36(32-78)52-56-39-21-9-13-25-43(39)58(44-26-14-10-22-40(44)56)66(52)64(50)59(45)71(61)80/h1-30,55-58H.

What are the key properties of 5,7,28,30-tetrafluoro-10,33-diphenyl-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(53),5,7,9,11(32),13(26),14,16(25),18,20,22,27(54),28,30,33,37,41,43,45,47,49,51,55,57,59-heptacosaene-15,38-dicarbonitrile?

5,7,28,30-tetrafluoro-10,33-diphenyl-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(53),5,7,9,11(32),13(26),14,16(25),18,20,22,27(54),28,30,33,37,41,43,45,47,49,51,55,57,59-heptacosaene-15,38-dicarbonitrile has a molecular weight of 1031.08 g/mol, XLogP of 17.59, 2 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-10,33-diphenyl-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(53),5,7,9,11(32),13(26),14,16(25),18,20,22,27(54),28,30,33,37,41,43,45,47,49,51,55,57,59-heptacosaene-15,38-dicarbonitrile is sourced from PubChem (CID 169156490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).