cobalt(2+);N,N-diethyl-3-[16,25,33-tris[3-(diethylamino)propyl]-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]propan-1-amine

C60H76CoN12 — CID 134869743

IUPACcobalt(2+);N,N-diethyl-3-[16,25,33-tris[3-(diethylamino)propyl]-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]propan-1-amine
SMILESCCN(CC)CCCc1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccc(CCCN(CC)CC)cc41)-c1cc(CCCN(CC)CC)ccc1-3)c1cc(CCCN(CC)CC)ccc21.[Co+2]
InChIInChI=1S/C60H76N12.Co/c1-9-69(10-2)33-17-21-41-25-29-45-49(37-41)57-62-53(45)61-54-46-30-26-42(22-18-34-70(11-3)12-4)38-50(46)58(63-54)65-56-48-32-28-44(24-20-36-72(15-7)16-8)40-52(48)60(67-56)68-59-51-39-43(23-19-35-71(13-5)14-6)27-31-47(51)55(64-57)66-59;/h25-32,37-40H,9-24,33-36H2,1-8H3;/q-2;+2
InChIKeyFDKKACCTTDAESI-UHFFFAOYSA-N
MW1024.28 g/mol
LogP11.22
Rot. Bonds24

About cobalt(2+);N,N-diethyl-3-[16,25,33-tris[3-(diethylamino)propyl]-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]propan-1-amine

cobalt(2+);N,N-diethyl-3-[16,25,33-tris[3-(diethylamino)propyl]-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]propan-1-amine (PubChem CID 134869743) has the molecular formula C60H76CoN12 and a molecular weight of 1024.28 g/mol. Its IUPAC name is cobalt(2+);N,N-diethyl-3-[16,25,33-tris[3-(diethylamino)propyl]-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]propan-1-amine.

Molecular Properties

Compound Namecobalt(2+);N,N-diethyl-3-[16,25,33-tris[3-(diethylamino)propyl]-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]propan-1-amine
PubChem CID134869743
Molecular FormulaC60H76CoN12
Molecular Weight1024.28 g/mol
Exact Mass1023.56
IUPAC Namecobalt(2+);N,N-diethyl-3-[16,25,33-tris[3-(diethylamino)propyl]-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]propan-1-amine
SMILESCCN(CC)CCCc1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccc(CCCN(CC)CC)cc41)-c1cc(CCCN(CC)CC)ccc1-3)c1cc(CCCN(CC)CC)ccc21.[Co+2]
InChIInChI=1S/C60H76N12.Co/c1-9-69(10-2)33-17-21-41-25-29-45-49(37-41)57-62-53(45)61-54-46-30-26-42(22-18-34-70(11-3)12-4)38-50(46)58(63-54)65-56-48-32-28-44(24-20-36-72(15-7)16-8)40-52(48)60(67-56)68-59-51-39-43(23-19-35-71(13-5)14-6)27-31-47(51)55(64-57)66-59;/h25-32,37-40H,9-24,33-36H2,1-8H3;/q-2;+2
InChIKeyFDKKACCTTDAESI-UHFFFAOYSA-N
XLogP11.22
TPSA118.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001024.28
LogP ≤ 511.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze cobalt(2+);N,N-diethyl-3-[16,25,33-tris[3-(diethylamino)propyl]-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]propan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of cobalt(2+);N,N-diethyl-3-[16,25,33-tris[3-(diethylamino)propyl]-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]propan-1-amine?
The IUPAC name of cobalt(2+);N,N-diethyl-3-[16,25,33-tris[3-(diethylamino)propyl]-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]propan-1-amine (CID 134869743) is cobalt(2+);N,N-diethyl-3-[16,25,33-tris[3-(diethylamino)propyl]-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]propan-1-amine.
What is the SMILES notation for cobalt(2+);N,N-diethyl-3-[16,25,33-tris[3-(diethylamino)propyl]-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]propan-1-amine?
The canonical SMILES for cobalt(2+);N,N-diethyl-3-[16,25,33-tris[3-(diethylamino)propyl]-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]propan-1-amine is CCN(CC)CCCc1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccc(CCCN(CC)CC)cc41)-c1cc(CCCN(CC)CC)ccc1-3)c1cc(CCCN(CC)CC)ccc21.[Co+2].
What is the InChIKey of cobalt(2+);N,N-diethyl-3-[16,25,33-tris[3-(diethylamino)propyl]-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]propan-1-amine?
The InChIKey is FDKKACCTTDAESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H76N12.Co/c1-9-69(10-2)33-17-21-41-25-29-45-49(37-41)57-62-53(45)61-54-46-30-26-42(22-18-34-70(11-3)12-4)38-50(46)58(63-54)65-56-48-32-28-44(24-20-36-72(15-7)16-8)40-52(48)60(67-56)68-59-51-39-43(23-19-35-71(13-5)14-6)27-31-47(51)55(64-57)66-59;/h25-32,37-40H,9-24,33-36H2,1-8H3;/q-2;+2.
What are the key properties of cobalt(2+);N,N-diethyl-3-[16,25,33-tris[3-(diethylamino)propyl]-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]propan-1-amine?
cobalt(2+);N,N-diethyl-3-[16,25,33-tris[3-(diethylamino)propyl]-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]propan-1-amine has a molecular weight of 1024.28 g/mol, XLogP of 11.22, 24 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt(2+);N,N-diethyl-3-[16,25,33-tris[3-(diethylamino)propyl]-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]propan-1-amine is sourced from PubChem (CID 134869743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).