copper 4-[[26-[4-[[bis(2-ethoxyethyl)amino]-hydroxymethyl]phenyl]sulfanyl-32-[4-[bis(2-ethoxyethyl)carbamoyl]phenyl]sulfanyl-14-phenylsulfanyl-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl]sulfanyl]-N,N-bis(2-ethoxyethyl)benzamide

C83H85CuN11O9S4 — CID 58836195

About copper 4-[[26-[4-[[bis(2-ethoxyethyl)amino]-hydroxymethyl]phenyl]sulfanyl-32-[4-[bis(2-ethoxyethyl)carbamoyl]phenyl]sulfanyl-14-phenylsulfanyl-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl]sulfanyl]-N,N-bis(2-ethoxyethyl)benzamide

copper 4-[[26-[4-[[bis(2-ethoxyethyl)amino]-hydroxymethyl]phenyl]sulfanyl-32-[4-[bis(2-ethoxyethyl)carbamoyl]phenyl]sulfanyl-14-phenylsulfanyl-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl]sulfanyl]-N,N-bis(2-ethoxyethyl)benzamide (PubChem CID 58836195) has the molecular formula C83H85CuN11O9S4 and a molecular weight of 1572.47 g/mol. Its IUPAC name is copper 4-[[26-[4-[[bis(2-ethoxyethyl)amino]-hydroxymethyl]phenyl]sulfanyl-32-[4-[bis(2-ethoxyethyl)carbamoyl]phenyl]sulfanyl-14-phenylsulfanyl-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl]sulfanyl]-N,N-bis(2-ethoxyethyl)benzamide.

Molecular Properties

• Compound Name: copper 4-[[26-[4-[[bis(2-ethoxyethyl)amino]-hydroxymethyl]phenyl]sulfanyl-32-[4-[bis(2-ethoxyethyl)carbamoyl]phenyl]sulfanyl-14-phenylsulfanyl-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl]sulfanyl]-N,N-bis(2-ethoxyethyl)benzamide
• PubChem CID: 58836195
• Molecular Formula: C83H85CuN11O9S4
• Molecular Weight: 1572.47 g/mol
• Exact Mass: 1570.47
• IUPAC Name: copper 4-[[26-[4-[[bis(2-ethoxyethyl)amino]-hydroxymethyl]phenyl]sulfanyl-32-[4-[bis(2-ethoxyethyl)carbamoyl]phenyl]sulfanyl-14-phenylsulfanyl-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl]sulfanyl]-N,N-bis(2-ethoxyethyl)benzamide
• SMILES: CCOCCN(CCOCC)C(=O)c1ccc(Sc2cccc3c2-c2nc-3nc3[n-]c(nc4nc(nc5[n-]c(n2)c2cccc(Sc6ccc(C(=O)N(CCOCC)CCOCC)cc6)c52)-c2c(Sc5ccc(C(O)N(CCOCC)CCOCC)cc5)cccc2-4)c2cccc(Sc4ccccc4)c32)cc1.[Cu+2]
• InChI: InChI=1S/C83H85N11O9S4.Cu/c1-7-98-48-42-92(43-49-99-8-2)81(95)54-30-36-58(37-31-54)105-66-27-18-24-63-70(66)78-88-75(63)87-77-69-61(22-16-26-65(69)104-57-20-14-13-15-21-57)73(85-77)84-74-62-23-17-28-67(106-59-38-32-55(33-39-59)82(96)93(44-50-100-9-3)45-51-101-10-4)71(62)79(86-74)91-80-72-64(76(89-78)90-80)25-19-29-68(72)107-60-40-34-56(35-41-60)83(97)94(46-52-102-11-5)47-53-103-12-6;/h13-41,82,96H,7-12,42-53H2,1-6H3;/q-2;+2
• InChIKey: GTHHYLWOORCCRI-UHFFFAOYSA-N
• XLogP: 16.13
• TPSA: 225.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 36
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1572.47
LogP ≤ 5	16.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of copper 4-[[26-[4-[[bis(2-ethoxyethyl)amino]-hydroxymethyl]phenyl]sulfanyl-32-[4-[bis(2-ethoxyethyl)carbamoyl]phenyl]sulfanyl-14-phenylsulfanyl-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl]sulfanyl]-N,N-bis(2-ethoxyethyl)benzamide?

The IUPAC name of copper 4-[[26-[4-[[bis(2-ethoxyethyl)amino]-hydroxymethyl]phenyl]sulfanyl-32-[4-[bis(2-ethoxyethyl)carbamoyl]phenyl]sulfanyl-14-phenylsulfanyl-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl]sulfanyl]-N,N-bis(2-ethoxyethyl)benzamide (CID 58836195) is copper 4-[[26-[4-[[bis(2-ethoxyethyl)amino]-hydroxymethyl]phenyl]sulfanyl-32-[4-[bis(2-ethoxyethyl)carbamoyl]phenyl]sulfanyl-14-phenylsulfanyl-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl]sulfanyl]-N,N-bis(2-ethoxyethyl)benzamide.

What is the SMILES notation for copper 4-[[26-[4-[[bis(2-ethoxyethyl)amino]-hydroxymethyl]phenyl]sulfanyl-32-[4-[bis(2-ethoxyethyl)carbamoyl]phenyl]sulfanyl-14-phenylsulfanyl-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl]sulfanyl]-N,N-bis(2-ethoxyethyl)benzamide?

The canonical SMILES for copper 4-[[26-[4-[[bis(2-ethoxyethyl)amino]-hydroxymethyl]phenyl]sulfanyl-32-[4-[bis(2-ethoxyethyl)carbamoyl]phenyl]sulfanyl-14-phenylsulfanyl-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl]sulfanyl]-N,N-bis(2-ethoxyethyl)benzamide is CCOCCN(CCOCC)C(=O)c1ccc(Sc2cccc3c2-c2nc-3nc3[n-]c(nc4nc(nc5[n-]c(n2)c2cccc(Sc6ccc(C(=O)N(CCOCC)CCOCC)cc6)c52)-c2c(Sc5ccc(C(O)N(CCOCC)CCOCC)cc5)cccc2-4)c2cccc(Sc4ccccc4)c32)cc1.[Cu+2].

What is the InChIKey of copper 4-[[26-[4-[[bis(2-ethoxyethyl)amino]-hydroxymethyl]phenyl]sulfanyl-32-[4-[bis(2-ethoxyethyl)carbamoyl]phenyl]sulfanyl-14-phenylsulfanyl-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl]sulfanyl]-N,N-bis(2-ethoxyethyl)benzamide?

The InChIKey is GTHHYLWOORCCRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H85N11O9S4.Cu/c1-7-98-48-42-92(43-49-99-8-2)81(95)54-30-36-58(37-31-54)105-66-27-18-24-63-70(66)78-88-75(63)87-77-69-61(22-16-26-65(69)104-57-20-14-13-15-21-57)73(85-77)84-74-62-23-17-28-67(106-59-38-32-55(33-39-59)82(96)93(44-50-100-9-3)45-51-101-10-4)71(62)79(86-74)91-80-72-64(76(89-78)90-80)25-19-29-68(72)107-60-40-34-56(35-41-60)83(97)94(46-52-102-11-5)47-53-103-12-6;/h13-41,82,96H,7-12,42-53H2,1-6H3;/q-2;+2.

What are the key properties of copper 4-[[26-[4-[[bis(2-ethoxyethyl)amino]-hydroxymethyl]phenyl]sulfanyl-32-[4-[bis(2-ethoxyethyl)carbamoyl]phenyl]sulfanyl-14-phenylsulfanyl-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl]sulfanyl]-N,N-bis(2-ethoxyethyl)benzamide?

copper 4-[[26-[4-[[bis(2-ethoxyethyl)amino]-hydroxymethyl]phenyl]sulfanyl-32-[4-[bis(2-ethoxyethyl)carbamoyl]phenyl]sulfanyl-14-phenylsulfanyl-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl]sulfanyl]-N,N-bis(2-ethoxyethyl)benzamide has a molecular weight of 1572.47 g/mol, XLogP of 16.13, 36 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for copper 4-[[26-[4-[[bis(2-ethoxyethyl)amino]-hydroxymethyl]phenyl]sulfanyl-32-[4-[bis(2-ethoxyethyl)carbamoyl]phenyl]sulfanyl-14-phenylsulfanyl-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl]sulfanyl]-N,N-bis(2-ethoxyethyl)benzamide is sourced from PubChem (CID 58836195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).