butyl 3-butyl-5-[11,20,29-tris(3-butoxycarbonyl-5-butylphenyl)-37,39-diaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-2-yl]benzoate;platinum(2+)

C96H100N4O8Pt — CID 58262475

IUPACbutyl 3-butyl-5-[11,20,29-tris(3-butoxycarbonyl-5-butylphenyl)-37,39-diaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-2-yl]benzoate;platinum(2+)
SMILESCCCCOC(=O)c1cc(CCCC)cc(-c2c3nc(c(-c4cc(CCCC)cc(C(=O)OCCCC)c4)c4[n-]c(c(-c5cc(CCCC)cc(C(=O)OCCCC)c5)c5nc(c(-c6cc(CCCC)cc(C(=O)OCCCC)c6)c6[n-]c2c2ccccc62)-c2ccccc2-5)c2ccccc42)-c2ccccc2-3)c1.[Pt+2]
InChIInChI=1S/C96H100N4O8.Pt/c1-9-17-33-61-49-65(57-69(53-61)93(101)105-45-21-13-5)81-85-73-37-25-27-39-75(73)87(97-85)82(66-50-62(34-18-10-2)54-70(58-66)94(102)106-46-22-14-6)89-77-41-29-31-43-79(77)91(99-89)84(68-52-64(36-20-12-4)56-72(60-68)96(104)108-48-24-16-8)92-80-44-32-30-42-78(80)90(100-92)83(88-76-40-28-26-38-74(76)86(81)98-88)67-51-63(35-19-11-3)55-71(59-67)95(103)107-47-23-15-7;/h25-32,37-44,49-60H,9-24,33-36,45-48H2,1-8H3;/q-2;+2/b85-81-,86-81-,87-82-,88-83-,89-82-,90-83-,91-84-,92-84-;
InChIKeyMRAANXVODCZIFB-IAPIEQQKSA-N
MW1632.95 g/mol
LogP24.41
Rot. Bonds32

About butyl 3-butyl-5-[11,20,29-tris(3-butoxycarbonyl-5-butylphenyl)-37,39-diaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-2-yl]benzoate;platinum(2+)

butyl 3-butyl-5-[11,20,29-tris(3-butoxycarbonyl-5-butylphenyl)-37,39-diaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-2-yl]benzoate;platinum(2+) (PubChem CID 58262475) has the molecular formula C96H100N4O8Pt and a molecular weight of 1632.95 g/mol. Its IUPAC name is butyl 3-butyl-5-[11,20,29-tris(3-butoxycarbonyl-5-butylphenyl)-37,39-diaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-2-yl]benzoate;platinum(2+).

Molecular Properties

Compound Namebutyl 3-butyl-5-[11,20,29-tris(3-butoxycarbonyl-5-butylphenyl)-37,39-diaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-2-yl]benzoate;platinum(2+)
PubChem CID58262475
Molecular FormulaC96H100N4O8Pt
Molecular Weight1632.95 g/mol
Exact Mass1631.72
IUPAC Namebutyl 3-butyl-5-[11,20,29-tris(3-butoxycarbonyl-5-butylphenyl)-37,39-diaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-2-yl]benzoate;platinum(2+)
SMILESCCCCOC(=O)c1cc(CCCC)cc(-c2c3nc(c(-c4cc(CCCC)cc(C(=O)OCCCC)c4)c4[n-]c(c(-c5cc(CCCC)cc(C(=O)OCCCC)c5)c5nc(c(-c6cc(CCCC)cc(C(=O)OCCCC)c6)c6[n-]c2c2ccccc62)-c2ccccc2-5)c2ccccc42)-c2ccccc2-3)c1.[Pt+2]
InChIInChI=1S/C96H100N4O8.Pt/c1-9-17-33-61-49-65(57-69(53-61)93(101)105-45-21-13-5)81-85-73-37-25-27-39-75(73)87(97-85)82(66-50-62(34-18-10-2)54-70(58-66)94(102)106-46-22-14-6)89-77-41-29-31-43-79(77)91(99-89)84(68-52-64(36-20-12-4)56-72(60-68)96(104)108-48-24-16-8)92-80-44-32-30-42-78(80)90(100-92)83(88-76-40-28-26-38-74(76)86(81)98-88)67-51-63(35-19-11-3)55-71(59-67)95(103)107-47-23-15-7;/h25-32,37-44,49-60H,9-24,33-36,45-48H2,1-8H3;/q-2;+2/b85-81-,86-81-,87-82-,88-83-,89-82-,90-83-,91-84-,92-84-;
InChIKeyMRAANXVODCZIFB-IAPIEQQKSA-N
XLogP24.41
TPSA159.18 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds32
Heavy Atoms109
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001632.95
LogP ≤ 524.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butyl 3-butyl-5-[11,20,29-tris(3-butoxycarbonyl-5-butylphenyl)-37,39-diaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-2-yl]benzoate;platinum(2+) with MolForge

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Frequently Asked Questions

What is the IUPAC name of butyl 3-butyl-5-[11,20,29-tris(3-butoxycarbonyl-5-butylphenyl)-37,39-diaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-2-yl]benzoate;platinum(2+)?
The IUPAC name of butyl 3-butyl-5-[11,20,29-tris(3-butoxycarbonyl-5-butylphenyl)-37,39-diaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-2-yl]benzoate;platinum(2+) (CID 58262475) is butyl 3-butyl-5-[11,20,29-tris(3-butoxycarbonyl-5-butylphenyl)-37,39-diaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-2-yl]benzoate;platinum(2+).
What is the SMILES notation for butyl 3-butyl-5-[11,20,29-tris(3-butoxycarbonyl-5-butylphenyl)-37,39-diaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-2-yl]benzoate;platinum(2+)?
The canonical SMILES for butyl 3-butyl-5-[11,20,29-tris(3-butoxycarbonyl-5-butylphenyl)-37,39-diaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-2-yl]benzoate;platinum(2+) is CCCCOC(=O)c1cc(CCCC)cc(-c2c3nc(c(-c4cc(CCCC)cc(C(=O)OCCCC)c4)c4[n-]c(c(-c5cc(CCCC)cc(C(=O)OCCCC)c5)c5nc(c(-c6cc(CCCC)cc(C(=O)OCCCC)c6)c6[n-]c2c2ccccc62)-c2ccccc2-5)c2ccccc42)-c2ccccc2-3)c1.[Pt+2].
What is the InChIKey of butyl 3-butyl-5-[11,20,29-tris(3-butoxycarbonyl-5-butylphenyl)-37,39-diaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-2-yl]benzoate;platinum(2+)?
The InChIKey is MRAANXVODCZIFB-IAPIEQQKSA-N. The full InChI is InChI=1S/C96H100N4O8.Pt/c1-9-17-33-61-49-65(57-69(53-61)93(101)105-45-21-13-5)81-85-73-37-25-27-39-75(73)87(97-85)82(66-50-62(34-18-10-2)54-70(58-66)94(102)106-46-22-14-6)89-77-41-29-31-43-79(77)91(99-89)84(68-52-64(36-20-12-4)56-72(60-68)96(104)108-48-24-16-8)92-80-44-32-30-42-78(80)90(100-92)83(88-76-40-28-26-38-74(76)86(81)98-88)67-51-63(35-19-11-3)55-71(59-67)95(103)107-47-23-15-7;/h25-32,37-44,49-60H,9-24,33-36,45-48H2,1-8H3;/q-2;+2/b85-81-,86-81-,87-82-,88-83-,89-82-,90-83-,91-84-,92-84-;.
What are the key properties of butyl 3-butyl-5-[11,20,29-tris(3-butoxycarbonyl-5-butylphenyl)-37,39-diaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-2-yl]benzoate;platinum(2+)?
butyl 3-butyl-5-[11,20,29-tris(3-butoxycarbonyl-5-butylphenyl)-37,39-diaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-2-yl]benzoate;platinum(2+) has a molecular weight of 1632.95 g/mol, XLogP of 24.41, 32 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-butyl-5-[11,20,29-tris(3-butoxycarbonyl-5-butylphenyl)-37,39-diaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-2-yl]benzoate;platinum(2+) is sourced from PubChem (CID 58262475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).