6,29-ditert-butyl-12,15,35,38-tetrazahexadecacyclo[38.6.6.217,24.14,35.112,27.02,39.03,36.09,34.011,32.013,26.016,25.018,23.041,46.047,52.08,53.031,54]hexapentaconta-2,4,6,8(53),9,11(32),13,15,18,20,22,25,27,29,31(54),33,36,38,41,43,45,47,49,51-tetracosaene

C60H46N4 — CID 169156510

About 6,29-ditert-butyl-12,15,35,38-tetrazahexadecacyclo[38.6.6.217,24.14,35.112,27.02,39.03,36.09,34.011,32.013,26.016,25.018,23.041,46.047,52.08,53.031,54]hexapentaconta-2,4,6,8(53),9,11(32),13,15,18,20,22,25,27,29,31(54),33,36,38,41,43,45,47,49,51-tetracosaene

6,29-ditert-butyl-12,15,35,38-tetrazahexadecacyclo[38.6.6.217,24.14,35.112,27.02,39.03,36.09,34.011,32.013,26.016,25.018,23.041,46.047,52.08,53.031,54]hexapentaconta-2,4,6,8(53),9,11(32),13,15,18,20,22,25,27,29,31(54),33,36,38,41,43,45,47,49,51-tetracosaene (PubChem CID 169156510) has the molecular formula C60H46N4 and a molecular weight of 823.06 g/mol. Its IUPAC name is 6,29-ditert-butyl-12,15,35,38-tetrazahexadecacyclo[38.6.6.217,24.14,35.112,27.02,39.03,36.09,34.011,32.013,26.016,25.018,23.041,46.047,52.08,53.031,54]hexapentaconta-2,4,6,8(53),9,11(32),13,15,18,20,22,25,27,29,31(54),33,36,38,41,43,45,47,49,51-tetracosaene.

Molecular Properties

• Compound Name: 6,29-ditert-butyl-12,15,35,38-tetrazahexadecacyclo[38.6.6.217,24.14,35.112,27.02,39.03,36.09,34.011,32.013,26.016,25.018,23.041,46.047,52.08,53.031,54]hexapentaconta-2,4,6,8(53),9,11(32),13,15,18,20,22,25,27,29,31(54),33,36,38,41,43,45,47,49,51-tetracosaene
• PubChem CID: 169156510
• Molecular Formula: C60H46N4
• Molecular Weight: 823.06 g/mol
• Exact Mass: 822.37
• IUPAC Name: 6,29-ditert-butyl-12,15,35,38-tetrazahexadecacyclo[38.6.6.217,24.14,35.112,27.02,39.03,36.09,34.011,32.013,26.016,25.018,23.041,46.047,52.08,53.031,54]hexapentaconta-2,4,6,8(53),9,11(32),13,15,18,20,22,25,27,29,31(54),33,36,38,41,43,45,47,49,51-tetracosaene
• SMILES: CC(C)(C)c1cc2c3cc4c(cc3n3c5cnc6c(c5c(c1)c23)C1CCC6c2ccccc21)c1cc(C(C)(C)C)cc2c3c5c(ncc3n4c12)C1c2ccccc2C5c2ccccc21
• InChI: InChI=1S/C60H46N4/c1-59(2,3)29-21-41-39-26-46-40(25-45(39)63-47-27-61-55-38-20-19-37(31-13-7-8-14-32(31)38)53(55)51(47)43(23-29)57(41)63)42-22-30(60(4,5)6)24-44-52-48(64(46)58(42)44)28-62-56-50-35-17-11-9-15-33(35)49(54(52)56)34-16-10-12-18-36(34)50/h7-18,21-28,37-38,49-50H,19-20H2,1-6H3
• InChIKey: FEKLZGAJHAGDKR-UHFFFAOYSA-N
• XLogP: 14.73
• TPSA: 34.60 Ų
• H-Bond Acceptors: 4
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.06
LogP ≤ 5	14.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6,29-ditert-butyl-12,15,35,38-tetrazahexadecacyclo[38.6.6.217,24.14,35.112,27.02,39.03,36.09,34.011,32.013,26.016,25.018,23.041,46.047,52.08,53.031,54]hexapentaconta-2,4,6,8(53),9,11(32),13,15,18,20,22,25,27,29,31(54),33,36,38,41,43,45,47,49,51-tetracosaene?

The IUPAC name of 6,29-ditert-butyl-12,15,35,38-tetrazahexadecacyclo[38.6.6.217,24.14,35.112,27.02,39.03,36.09,34.011,32.013,26.016,25.018,23.041,46.047,52.08,53.031,54]hexapentaconta-2,4,6,8(53),9,11(32),13,15,18,20,22,25,27,29,31(54),33,36,38,41,43,45,47,49,51-tetracosaene (CID 169156510) is 6,29-ditert-butyl-12,15,35,38-tetrazahexadecacyclo[38.6.6.217,24.14,35.112,27.02,39.03,36.09,34.011,32.013,26.016,25.018,23.041,46.047,52.08,53.031,54]hexapentaconta-2,4,6,8(53),9,11(32),13,15,18,20,22,25,27,29,31(54),33,36,38,41,43,45,47,49,51-tetracosaene.

What is the SMILES notation for 6,29-ditert-butyl-12,15,35,38-tetrazahexadecacyclo[38.6.6.217,24.14,35.112,27.02,39.03,36.09,34.011,32.013,26.016,25.018,23.041,46.047,52.08,53.031,54]hexapentaconta-2,4,6,8(53),9,11(32),13,15,18,20,22,25,27,29,31(54),33,36,38,41,43,45,47,49,51-tetracosaene?

The canonical SMILES for 6,29-ditert-butyl-12,15,35,38-tetrazahexadecacyclo[38.6.6.217,24.14,35.112,27.02,39.03,36.09,34.011,32.013,26.016,25.018,23.041,46.047,52.08,53.031,54]hexapentaconta-2,4,6,8(53),9,11(32),13,15,18,20,22,25,27,29,31(54),33,36,38,41,43,45,47,49,51-tetracosaene is CC(C)(C)c1cc2c3cc4c(cc3n3c5cnc6c(c5c(c1)c23)C1CCC6c2ccccc21)c1cc(C(C)(C)C)cc2c3c5c(ncc3n4c12)C1c2ccccc2C5c2ccccc21.

What is the InChIKey of 6,29-ditert-butyl-12,15,35,38-tetrazahexadecacyclo[38.6.6.217,24.14,35.112,27.02,39.03,36.09,34.011,32.013,26.016,25.018,23.041,46.047,52.08,53.031,54]hexapentaconta-2,4,6,8(53),9,11(32),13,15,18,20,22,25,27,29,31(54),33,36,38,41,43,45,47,49,51-tetracosaene?

The InChIKey is FEKLZGAJHAGDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H46N4/c1-59(2,3)29-21-41-39-26-46-40(25-45(39)63-47-27-61-55-38-20-19-37(31-13-7-8-14-32(31)38)53(55)51(47)43(23-29)57(41)63)42-22-30(60(4,5)6)24-44-52-48(64(46)58(42)44)28-62-56-50-35-17-11-9-15-33(35)49(54(52)56)34-16-10-12-18-36(34)50/h7-18,21-28,37-38,49-50H,19-20H2,1-6H3.

What are the key properties of 6,29-ditert-butyl-12,15,35,38-tetrazahexadecacyclo[38.6.6.217,24.14,35.112,27.02,39.03,36.09,34.011,32.013,26.016,25.018,23.041,46.047,52.08,53.031,54]hexapentaconta-2,4,6,8(53),9,11(32),13,15,18,20,22,25,27,29,31(54),33,36,38,41,43,45,47,49,51-tetracosaene?

6,29-ditert-butyl-12,15,35,38-tetrazahexadecacyclo[38.6.6.217,24.14,35.112,27.02,39.03,36.09,34.011,32.013,26.016,25.018,23.041,46.047,52.08,53.031,54]hexapentaconta-2,4,6,8(53),9,11(32),13,15,18,20,22,25,27,29,31(54),33,36,38,41,43,45,47,49,51-tetracosaene has a molecular weight of 823.06 g/mol, XLogP of 14.73, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6,29-ditert-butyl-12,15,35,38-tetrazahexadecacyclo[38.6.6.217,24.14,35.112,27.02,39.03,36.09,34.011,32.013,26.016,25.018,23.041,46.047,52.08,53.031,54]hexapentaconta-2,4,6,8(53),9,11(32),13,15,18,20,22,25,27,29,31(54),33,36,38,41,43,45,47,49,51-tetracosaene is sourced from PubChem (CID 169156510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).