10,33-bis(2,2-dimethylpropyl)-6,29-bis(trifluoromethyl)-12,15,35,38-tetrazaheptadecacyclo[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-2,4(53),5,7,9,11(32),13,15,18,20,22,25,27(54),28,30,33,36,38,41,43,45,47,49,51,55,57,59-heptacosaene

C68H48F6N4 — CID 169156391

About 10,33-bis(2,2-dimethylpropyl)-6,29-bis(trifluoromethyl)-12,15,35,38-tetrazaheptadecacyclo[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-2,4(53),5,7,9,11(32),13,15,18,20,22,25,27(54),28,30,33,36,38,41,43,45,47,49,51,55,57,59-heptacosaene

10,33-bis(2,2-dimethylpropyl)-6,29-bis(trifluoromethyl)-12,15,35,38-tetrazaheptadecacyclo[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-2,4(53),5,7,9,11(32),13,15,18,20,22,25,27(54),28,30,33,36,38,41,43,45,47,49,51,55,57,59-heptacosaene (PubChem CID 169156391) has the molecular formula C68H48F6N4 and a molecular weight of 1035.15 g/mol. Its IUPAC name is 10,33-bis(2,2-dimethylpropyl)-6,29-bis(trifluoromethyl)-12,15,35,38-tetrazaheptadecacyclo[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-2,4(53),5,7,9,11(32),13,15,18,20,22,25,27(54),28,30,33,36,38,41,43,45,47,49,51,55,57,59-heptacosaene.

Molecular Properties

• Compound Name: 10,33-bis(2,2-dimethylpropyl)-6,29-bis(trifluoromethyl)-12,15,35,38-tetrazaheptadecacyclo[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-2,4(53),5,7,9,11(32),13,15,18,20,22,25,27(54),28,30,33,36,38,41,43,45,47,49,51,55,57,59-heptacosaene
• PubChem CID: 169156391
• Molecular Formula: C68H48F6N4
• Molecular Weight: 1035.15 g/mol
• Exact Mass: 1034.38
• IUPAC Name: 10,33-bis(2,2-dimethylpropyl)-6,29-bis(trifluoromethyl)-12,15,35,38-tetrazaheptadecacyclo[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-2,4(53),5,7,9,11(32),13,15,18,20,22,25,27(54),28,30,33,36,38,41,43,45,47,49,51,55,57,59-heptacosaene
• SMILES: CC(C)(C)Cc1c2c3cc(C(F)(F)F)cc4c5c6c(ncc5n(c2c(CC(C)(C)C)c2c5cc(C(F)(F)F)cc7c8c9c(ncc8n(c12)c75)C1c2ccccc2C9c2ccccc21)c43)C1c2ccccc2C6c2ccccc21
• InChI: InChI=1S/C68H48F6N4/c1-65(2,3)27-45-53-41-23-31(67(69,70)71)25-43-56-48(30-76-60-52-39-21-13-9-17-35(39)50(58(56)60)36-18-10-14-22-40(36)52)78(61(41)43)64(53)46(28-66(4,5)6)54-42-24-32(68(72,73)74)26-44-55-47(77(62(42)44)63(45)54)29-75-59-51-37-19-11-7-15-33(37)49(57(55)59)34-16-8-12-20-38(34)51/h7-26,29-30,49-52H,27-28H2,1-6H3
• InChIKey: UVDSXZPMOLKKEJ-UHFFFAOYSA-N
• XLogP: 17.97
• TPSA: 34.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1035.15
LogP ≤ 5	17.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 10,33-bis(2,2-dimethylpropyl)-6,29-bis(trifluoromethyl)-12,15,35,38-tetrazaheptadecacyclo[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-2,4(53),5,7,9,11(32),13,15,18,20,22,25,27(54),28,30,33,36,38,41,43,45,47,49,51,55,57,59-heptacosaene?

The IUPAC name of 10,33-bis(2,2-dimethylpropyl)-6,29-bis(trifluoromethyl)-12,15,35,38-tetrazaheptadecacyclo[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-2,4(53),5,7,9,11(32),13,15,18,20,22,25,27(54),28,30,33,36,38,41,43,45,47,49,51,55,57,59-heptacosaene (CID 169156391) is 10,33-bis(2,2-dimethylpropyl)-6,29-bis(trifluoromethyl)-12,15,35,38-tetrazaheptadecacyclo[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-2,4(53),5,7,9,11(32),13,15,18,20,22,25,27(54),28,30,33,36,38,41,43,45,47,49,51,55,57,59-heptacosaene.

What is the SMILES notation for 10,33-bis(2,2-dimethylpropyl)-6,29-bis(trifluoromethyl)-12,15,35,38-tetrazaheptadecacyclo[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-2,4(53),5,7,9,11(32),13,15,18,20,22,25,27(54),28,30,33,36,38,41,43,45,47,49,51,55,57,59-heptacosaene?

The canonical SMILES for 10,33-bis(2,2-dimethylpropyl)-6,29-bis(trifluoromethyl)-12,15,35,38-tetrazaheptadecacyclo[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-2,4(53),5,7,9,11(32),13,15,18,20,22,25,27(54),28,30,33,36,38,41,43,45,47,49,51,55,57,59-heptacosaene is CC(C)(C)Cc1c2c3cc(C(F)(F)F)cc4c5c6c(ncc5n(c2c(CC(C)(C)C)c2c5cc(C(F)(F)F)cc7c8c9c(ncc8n(c12)c75)C1c2ccccc2C9c2ccccc21)c43)C1c2ccccc2C6c2ccccc21.

What is the InChIKey of 10,33-bis(2,2-dimethylpropyl)-6,29-bis(trifluoromethyl)-12,15,35,38-tetrazaheptadecacyclo[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-2,4(53),5,7,9,11(32),13,15,18,20,22,25,27(54),28,30,33,36,38,41,43,45,47,49,51,55,57,59-heptacosaene?

The InChIKey is UVDSXZPMOLKKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H48F6N4/c1-65(2,3)27-45-53-41-23-31(67(69,70)71)25-43-56-48(30-76-60-52-39-21-13-9-17-35(39)50(58(56)60)36-18-10-14-22-40(36)52)78(61(41)43)64(53)46(28-66(4,5)6)54-42-24-32(68(72,73)74)26-44-55-47(77(62(42)44)63(45)54)29-75-59-51-37-19-11-7-15-33(37)49(57(55)59)34-16-8-12-20-38(34)51/h7-26,29-30,49-52H,27-28H2,1-6H3.

What are the key properties of 10,33-bis(2,2-dimethylpropyl)-6,29-bis(trifluoromethyl)-12,15,35,38-tetrazaheptadecacyclo[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-2,4(53),5,7,9,11(32),13,15,18,20,22,25,27(54),28,30,33,36,38,41,43,45,47,49,51,55,57,59-heptacosaene?

10,33-bis(2,2-dimethylpropyl)-6,29-bis(trifluoromethyl)-12,15,35,38-tetrazaheptadecacyclo[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-2,4(53),5,7,9,11(32),13,15,18,20,22,25,27(54),28,30,33,36,38,41,43,45,47,49,51,55,57,59-heptacosaene has a molecular weight of 1035.15 g/mol, XLogP of 17.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 10,33-bis(2,2-dimethylpropyl)-6,29-bis(trifluoromethyl)-12,15,35,38-tetrazaheptadecacyclo[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-2,4(53),5,7,9,11(32),13,15,18,20,22,25,27(54),28,30,33,36,38,41,43,45,47,49,51,55,57,59-heptacosaene is sourced from PubChem (CID 169156391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).