39,44-bis(1-adamantyl)-11,11,23,23,29,29-hexamethyl-4,16,36-triaza-47,48-diazoniatetradecacyclo[35.10.1.124,28.01,26.02,15.03,12.04,46.05,10.016,25.017,22.027,36.030,35.041,48.042,47]nonatetraconta-2(15),3(12),5,7,9,13,17,19,21,24(49),25,27,30,32,34,37,39,41(48),42(47),43,45-henicosaene

C70H67N5+2 — CID 161156431

About 39,44-bis(1-adamantyl)-11,11,23,23,29,29-hexamethyl-4,16,36-triaza-47,48-diazoniatetradecacyclo[35.10.1.124,28.01,26.02,15.03,12.04,46.05,10.016,25.017,22.027,36.030,35.041,48.042,47]nonatetraconta-2(15),3(12),5,7,9,13,17,19,21,24(49),25,27,30,32,34,37,39,41(48),42(47),43,45-henicosaene

39,44-bis(1-adamantyl)-11,11,23,23,29,29-hexamethyl-4,16,36-triaza-47,48-diazoniatetradecacyclo[35.10.1.124,28.01,26.02,15.03,12.04,46.05,10.016,25.017,22.027,36.030,35.041,48.042,47]nonatetraconta-2(15),3(12),5,7,9,13,17,19,21,24(49),25,27,30,32,34,37,39,41(48),42(47),43,45-henicosaene (PubChem CID 161156431) has the molecular formula C70H67N5+2 and a molecular weight of 978.34 g/mol. Its IUPAC name is 39,44-bis(1-adamantyl)-11,11,23,23,29,29-hexamethyl-4,16,36-triaza-47,48-diazoniatetradecacyclo[35.10.1.124,28.01,26.02,15.03,12.04,46.05,10.016,25.017,22.027,36.030,35.041,48.042,47]nonatetraconta-2(15),3(12),5,7,9,13,17,19,21,24(49),25,27,30,32,34,37,39,41(48),42(47),43,45-henicosaene.

Molecular Properties

• Compound Name: 39,44-bis(1-adamantyl)-11,11,23,23,29,29-hexamethyl-4,16,36-triaza-47,48-diazoniatetradecacyclo[35.10.1.124,28.01,26.02,15.03,12.04,46.05,10.016,25.017,22.027,36.030,35.041,48.042,47]nonatetraconta-2(15),3(12),5,7,9,13,17,19,21,24(49),25,27,30,32,34,37,39,41(48),42(47),43,45-henicosaene
• PubChem CID: 161156431
• Molecular Formula: C70H67N5+2
• Molecular Weight: 978.34 g/mol
• Exact Mass: 977.54
• IUPAC Name: 39,44-bis(1-adamantyl)-11,11,23,23,29,29-hexamethyl-4,16,36-triaza-47,48-diazoniatetradecacyclo[35.10.1.124,28.01,26.02,15.03,12.04,46.05,10.016,25.017,22.027,36.030,35.041,48.042,47]nonatetraconta-2(15),3(12),5,7,9,13,17,19,21,24(49),25,27,30,32,34,37,39,41(48),42(47),43,45-henicosaene
• SMILES: CC1(C)c2ccccc2N2c3c1ccc1c3C34c5c6c(cc7c5N(c5ccccc5C7(C)C)c5cc(C78CC9CC(CC(C9)C7)C8)cc([n+]53)-c3cc(C57CC8CC(CC(C8)C5)C7)cc2[n+]34)C(C)(C)c2ccccc2N16
• InChI: InChI=1S/C70H67N5/c1-65(2)47-14-8-11-17-53(47)72-58-29-44(68-32-38-21-39(33-68)23-40(22-38)34-68)27-56-57-28-45(69-35-41-24-42(36-69)26-43(25-41)37-69)30-59-73-54-18-12-9-15-48(54)67(5,6)51-31-50-63-61(64(51)73)70(74(56)58,75(57)59)60-55(20-19-49(65)62(60)72)71(63)52-16-10-7-13-46(52)66(50,3)4/h7-20,27-31,38-43H,21-26,32-37H2,1-6H3/q+2
• InChIKey: SMOLPYQVTHCYAV-UHFFFAOYSA-N
• XLogP: 15.74
• TPSA: 17.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	978.34
LogP ≤ 5	15.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 39,44-bis(1-adamantyl)-11,11,23,23,29,29-hexamethyl-4,16,36-triaza-47,48-diazoniatetradecacyclo[35.10.1.124,28.01,26.02,15.03,12.04,46.05,10.016,25.017,22.027,36.030,35.041,48.042,47]nonatetraconta-2(15),3(12),5,7,9,13,17,19,21,24(49),25,27,30,32,34,37,39,41(48),42(47),43,45-henicosaene?

The IUPAC name of 39,44-bis(1-adamantyl)-11,11,23,23,29,29-hexamethyl-4,16,36-triaza-47,48-diazoniatetradecacyclo[35.10.1.124,28.01,26.02,15.03,12.04,46.05,10.016,25.017,22.027,36.030,35.041,48.042,47]nonatetraconta-2(15),3(12),5,7,9,13,17,19,21,24(49),25,27,30,32,34,37,39,41(48),42(47),43,45-henicosaene (CID 161156431) is 39,44-bis(1-adamantyl)-11,11,23,23,29,29-hexamethyl-4,16,36-triaza-47,48-diazoniatetradecacyclo[35.10.1.124,28.01,26.02,15.03,12.04,46.05,10.016,25.017,22.027,36.030,35.041,48.042,47]nonatetraconta-2(15),3(12),5,7,9,13,17,19,21,24(49),25,27,30,32,34,37,39,41(48),42(47),43,45-henicosaene.

What is the SMILES notation for 39,44-bis(1-adamantyl)-11,11,23,23,29,29-hexamethyl-4,16,36-triaza-47,48-diazoniatetradecacyclo[35.10.1.124,28.01,26.02,15.03,12.04,46.05,10.016,25.017,22.027,36.030,35.041,48.042,47]nonatetraconta-2(15),3(12),5,7,9,13,17,19,21,24(49),25,27,30,32,34,37,39,41(48),42(47),43,45-henicosaene?

The canonical SMILES for 39,44-bis(1-adamantyl)-11,11,23,23,29,29-hexamethyl-4,16,36-triaza-47,48-diazoniatetradecacyclo[35.10.1.124,28.01,26.02,15.03,12.04,46.05,10.016,25.017,22.027,36.030,35.041,48.042,47]nonatetraconta-2(15),3(12),5,7,9,13,17,19,21,24(49),25,27,30,32,34,37,39,41(48),42(47),43,45-henicosaene is CC1(C)c2ccccc2N2c3c1ccc1c3C34c5c6c(cc7c5N(c5ccccc5C7(C)C)c5cc(C78CC9CC(CC(C9)C7)C8)cc([n+]53)-c3cc(C57CC8CC(CC(C8)C5)C7)cc2[n+]34)C(C)(C)c2ccccc2N16.

What is the InChIKey of 39,44-bis(1-adamantyl)-11,11,23,23,29,29-hexamethyl-4,16,36-triaza-47,48-diazoniatetradecacyclo[35.10.1.124,28.01,26.02,15.03,12.04,46.05,10.016,25.017,22.027,36.030,35.041,48.042,47]nonatetraconta-2(15),3(12),5,7,9,13,17,19,21,24(49),25,27,30,32,34,37,39,41(48),42(47),43,45-henicosaene?

The InChIKey is SMOLPYQVTHCYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H67N5/c1-65(2)47-14-8-11-17-53(47)72-58-29-44(68-32-38-21-39(33-68)23-40(22-38)34-68)27-56-57-28-45(69-35-41-24-42(36-69)26-43(25-41)37-69)30-59-73-54-18-12-9-15-48(54)67(5,6)51-31-50-63-61(64(51)73)70(74(56)58,75(57)59)60-55(20-19-49(65)62(60)72)71(63)52-16-10-7-13-46(52)66(50,3)4/h7-20,27-31,38-43H,21-26,32-37H2,1-6H3/q+2.

What are the key properties of 39,44-bis(1-adamantyl)-11,11,23,23,29,29-hexamethyl-4,16,36-triaza-47,48-diazoniatetradecacyclo[35.10.1.124,28.01,26.02,15.03,12.04,46.05,10.016,25.017,22.027,36.030,35.041,48.042,47]nonatetraconta-2(15),3(12),5,7,9,13,17,19,21,24(49),25,27,30,32,34,37,39,41(48),42(47),43,45-henicosaene?

39,44-bis(1-adamantyl)-11,11,23,23,29,29-hexamethyl-4,16,36-triaza-47,48-diazoniatetradecacyclo[35.10.1.124,28.01,26.02,15.03,12.04,46.05,10.016,25.017,22.027,36.030,35.041,48.042,47]nonatetraconta-2(15),3(12),5,7,9,13,17,19,21,24(49),25,27,30,32,34,37,39,41(48),42(47),43,45-henicosaene has a molecular weight of 978.34 g/mol, XLogP of 15.74, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 39,44-bis(1-adamantyl)-11,11,23,23,29,29-hexamethyl-4,16,36-triaza-47,48-diazoniatetradecacyclo[35.10.1.124,28.01,26.02,15.03,12.04,46.05,10.016,25.017,22.027,36.030,35.041,48.042,47]nonatetraconta-2(15),3(12),5,7,9,13,17,19,21,24(49),25,27,30,32,34,37,39,41(48),42(47),43,45-henicosaene is sourced from PubChem (CID 161156431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).