4-N,4-N,40-N,40-N,57-N,57-N,7,10,16,19,25,28,34,37-tetradecamethyl-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,56,58,60,61,62,63,64,65,66,67,68,69-nonatriacontazapentadecacyclo[41.11.5.12,6.18,12.114,18.120,24.126,30.132,36.138,42.144,48.150,54.155,59.013,52.022,49.031,46]nonahexacontane-4,40,57-triamine

C44H102N42 — CID 123209759

About 4-N,4-N,40-N,40-N,57-N,57-N,7,10,16,19,25,28,34,37-tetradecamethyl-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,56,58,60,61,62,63,64,65,66,67,68,69-nonatriacontazapentadecacyclo[41.11.5.12,6.18,12.114,18.120,24.126,30.132,36.138,42.144,48.150,54.155,59.013,52.022,49.031,46]nonahexacontane-4,40,57-triamine

4-N,4-N,40-N,40-N,57-N,57-N,7,10,16,19,25,28,34,37-tetradecamethyl-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,56,58,60,61,62,63,64,65,66,67,68,69-nonatriacontazapentadecacyclo[41.11.5.12,6.18,12.114,18.120,24.126,30.132,36.138,42.144,48.150,54.155,59.013,52.022,49.031,46]nonahexacontane-4,40,57-triamine (PubChem CID 123209759) has the molecular formula C44H102N42 and a molecular weight of 1219.59 g/mol. Its IUPAC name is 4-N,4-N,40-N,40-N,57-N,57-N,7,10,16,19,25,28,34,37-tetradecamethyl-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,56,58,60,61,62,63,64,65,66,67,68,69-nonatriacontazapentadecacyclo[41.11.5.12,6.18,12.114,18.120,24.126,30.132,36.138,42.144,48.150,54.155,59.013,52.022,49.031,46]nonahexacontane-4,40,57-triamine.

Molecular Properties

• Compound Name: 4-N,4-N,40-N,40-N,57-N,57-N,7,10,16,19,25,28,34,37-tetradecamethyl-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,56,58,60,61,62,63,64,65,66,67,68,69-nonatriacontazapentadecacyclo[41.11.5.12,6.18,12.114,18.120,24.126,30.132,36.138,42.144,48.150,54.155,59.013,52.022,49.031,46]nonahexacontane-4,40,57-triamine
• PubChem CID: 123209759
• Molecular Formula: C44H102N42
• Molecular Weight: 1219.59 g/mol
• Exact Mass: 1218.93
• IUPAC Name: 4-N,4-N,40-N,40-N,57-N,57-N,7,10,16,19,25,28,34,37-tetradecamethyl-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,56,58,60,61,62,63,64,65,66,67,68,69-nonatriacontazapentadecacyclo[41.11.5.12,6.18,12.114,18.120,24.126,30.132,36.138,42.144,48.150,54.155,59.013,52.022,49.031,46]nonahexacontane-4,40,57-triamine
• SMILES: CC1NC2NC(N1)N1C3NC(C)NC(N3)N(C)C3NC4NC(N3)N3C5NC1NC(N5)N(C1NC(N(C)C)NC(N1)N2C)C1NC(N(C)C)NC(N1)N1C2NC(N(C)C)NC(N2)N(C)C2NC(C)NC(N2)N(C2NC(C)NC(N2)N4C)C2NC1NC3N2
• InChI: InChI=1S/C44H102N42/c1-15-45-22-60-30(49-15)82-32-51-17(3)47-24(62-32)80(13)28-59-29-67-38(66-28)86-43-71-39(82)69-41(73-43)84(34-55-19(75(5)6)53-26(64-34)78(22)11)36-57-21(77(9)10)58-37(68-36)85-35-56-20(76(7)8)54-27(65-35)79(12)23-46-16(2)50-31(61-23)83(40-70-42(85)74-44(86)72-40)33-52-18(4)48-25(63-33)81(29)14/h15-74H,1-14H3
• InChIKey: KOVAKWZWCHWWNY-UHFFFAOYSA-N
• XLogP: -17.44
• TPSA: 399.78 Ų
• H-Bond Donors: 30
• H-Bond Acceptors: 42
• Rotatable Bonds: 3
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1219.59
LogP ≤ 5	-17.44
H-Bond Donors ≤ 5	30
H-Bond Acceptors ≤ 10	42

Frequently Asked Questions

What is the IUPAC name of 4-N,4-N,40-N,40-N,57-N,57-N,7,10,16,19,25,28,34,37-tetradecamethyl-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,56,58,60,61,62,63,64,65,66,67,68,69-nonatriacontazapentadecacyclo[41.11.5.12,6.18,12.114,18.120,24.126,30.132,36.138,42.144,48.150,54.155,59.013,52.022,49.031,46]nonahexacontane-4,40,57-triamine?

The IUPAC name of 4-N,4-N,40-N,40-N,57-N,57-N,7,10,16,19,25,28,34,37-tetradecamethyl-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,56,58,60,61,62,63,64,65,66,67,68,69-nonatriacontazapentadecacyclo[41.11.5.12,6.18,12.114,18.120,24.126,30.132,36.138,42.144,48.150,54.155,59.013,52.022,49.031,46]nonahexacontane-4,40,57-triamine (CID 123209759) is 4-N,4-N,40-N,40-N,57-N,57-N,7,10,16,19,25,28,34,37-tetradecamethyl-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,56,58,60,61,62,63,64,65,66,67,68,69-nonatriacontazapentadecacyclo[41.11.5.12,6.18,12.114,18.120,24.126,30.132,36.138,42.144,48.150,54.155,59.013,52.022,49.031,46]nonahexacontane-4,40,57-triamine.

What is the SMILES notation for 4-N,4-N,40-N,40-N,57-N,57-N,7,10,16,19,25,28,34,37-tetradecamethyl-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,56,58,60,61,62,63,64,65,66,67,68,69-nonatriacontazapentadecacyclo[41.11.5.12,6.18,12.114,18.120,24.126,30.132,36.138,42.144,48.150,54.155,59.013,52.022,49.031,46]nonahexacontane-4,40,57-triamine?

The canonical SMILES for 4-N,4-N,40-N,40-N,57-N,57-N,7,10,16,19,25,28,34,37-tetradecamethyl-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,56,58,60,61,62,63,64,65,66,67,68,69-nonatriacontazapentadecacyclo[41.11.5.12,6.18,12.114,18.120,24.126,30.132,36.138,42.144,48.150,54.155,59.013,52.022,49.031,46]nonahexacontane-4,40,57-triamine is CC1NC2NC(N1)N1C3NC(C)NC(N3)N(C)C3NC4NC(N3)N3C5NC1NC(N5)N(C1NC(N(C)C)NC(N1)N2C)C1NC(N(C)C)NC(N1)N1C2NC(N(C)C)NC(N2)N(C)C2NC(C)NC(N2)N(C2NC(C)NC(N2)N4C)C2NC1NC3N2.

What is the InChIKey of 4-N,4-N,40-N,40-N,57-N,57-N,7,10,16,19,25,28,34,37-tetradecamethyl-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,56,58,60,61,62,63,64,65,66,67,68,69-nonatriacontazapentadecacyclo[41.11.5.12,6.18,12.114,18.120,24.126,30.132,36.138,42.144,48.150,54.155,59.013,52.022,49.031,46]nonahexacontane-4,40,57-triamine?

The InChIKey is KOVAKWZWCHWWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H102N42/c1-15-45-22-60-30(49-15)82-32-51-17(3)47-24(62-32)80(13)28-59-29-67-38(66-28)86-43-71-39(82)69-41(73-43)84(34-55-19(75(5)6)53-26(64-34)78(22)11)36-57-21(77(9)10)58-37(68-36)85-35-56-20(76(7)8)54-27(65-35)79(12)23-46-16(2)50-31(61-23)83(40-70-42(85)74-44(86)72-40)33-52-18(4)48-25(63-33)81(29)14/h15-74H,1-14H3.

What are the key properties of 4-N,4-N,40-N,40-N,57-N,57-N,7,10,16,19,25,28,34,37-tetradecamethyl-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,56,58,60,61,62,63,64,65,66,67,68,69-nonatriacontazapentadecacyclo[41.11.5.12,6.18,12.114,18.120,24.126,30.132,36.138,42.144,48.150,54.155,59.013,52.022,49.031,46]nonahexacontane-4,40,57-triamine?

4-N,4-N,40-N,40-N,57-N,57-N,7,10,16,19,25,28,34,37-tetradecamethyl-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,56,58,60,61,62,63,64,65,66,67,68,69-nonatriacontazapentadecacyclo[41.11.5.12,6.18,12.114,18.120,24.126,30.132,36.138,42.144,48.150,54.155,59.013,52.022,49.031,46]nonahexacontane-4,40,57-triamine has a molecular weight of 1219.59 g/mol, XLogP of -17.44, 3 rotatable bonds, 30 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N,4-N,40-N,40-N,57-N,57-N,7,10,16,19,25,28,34,37-tetradecamethyl-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,56,58,60,61,62,63,64,65,66,67,68,69-nonatriacontazapentadecacyclo[41.11.5.12,6.18,12.114,18.120,24.126,30.132,36.138,42.144,48.150,54.155,59.013,52.022,49.031,46]nonahexacontane-4,40,57-triamine is sourced from PubChem (CID 123209759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).