CID 163667961

C204H207N12O3Pt3-9 — CID 163667961

IUPAC—
SMILESCC.CC.CC.CC(C)(C)c1cc(Oc2[c-]c3c(cc2)c2ccccc2n3-c2cc(C3(c4ccccc4)C(C)(C)CCCC3(C)C)ccn2)[c-]c(N2[CH-]N(c3c(-c4ccccc4)cccc3-c3ccccc3)c3ccccc32)c1.CC(C)(C)c1cc(Oc2[c-]c3c(cc2)c2ccccc2n3-c2cc(C3(c4ccccc4)CCCC3)ccn2)[c-]c(N2[CH-]N(c3c(-c4ccccc4)cccc3-c3ccccc3)c3ccccc32)c1.CC(C)(C)c1cc(Oc2[c-]c3c(cc2)c2ccccc2n3-c2cc(C3(c4ccccc4)CCCCC3)ccn2)[c-]c(N2[CH-]N(c3c(-c4ccccc4)cccc3-c3ccccc3)c3ccccc32)c1.[2H]C.[2H]C.[2H]C.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[Pt].[Pt].[Pt]
InChIInChI=1S/C68H61N4O.C64H53N4O.C63H51N4O.3C2H6.3CH4.3Pt.6H2/c1-65(2,3)51-41-52(70-46-71(61-34-20-19-33-60(61)70)64-55(47-23-11-8-12-24-47)30-21-31-56(64)48-25-13-9-14-26-48)44-54(42-51)73-53-35-36-58-57-29-17-18-32-59(57)72(62(58)45-53)63-43-50(37-40-69-63)68(49-27-15-10-16-28-49)66(4,5)38-22-39-67(68,6)7;1-63(2,3)49-39-50(66-44-67(59-32-17-16-31-58(59)66)62-53(45-21-8-4-9-22-45)28-20-29-54(62)46-23-10-5-11-24-46)42-52(40-49)69-51-33-34-56-55-27-14-15-30-57(55)68(60(56)43-51)61-41-48(35-38-65-61)64(36-18-7-19-37-64)47-25-12-6-13-26-47;1-62(2,3)48-38-49(65-43-66(58-31-16-15-30-57(58)65)61-52(44-20-7-4-8-21-44)27-19-28-53(61)45-22-9-5-10-23-45)41-51(39-48)68-50-32-33-55-54-26-13-14-29-56(54)67(59(55)42-50)60-40-47(34-37-64-60)63(35-17-18-36-63)46-24-11-6-12-25-46;3*1-2;;;;;;;;;;;;/h8-21,23-37,40-43,46H,22,38-39H2,1-7H3;4-6,8-17,20-35,38-41,44H,7,18-19,36-37H2,1-3H3;4-16,19-34,37-40,43H,17-18,35-36H2,1-3H3;3*1-2H3;3*1H4;;;;6*1H/q3*-3;;;;;;;;;;;;;;;/i;;;;;;3*1D;;;;6*1+1D
InChIKeyOEJSTLBMSMRUSC-CPMNKOMESA-N
MW3475.31 g/mol
LogP57.92
Rot. Bonds27

About CID 163667961

CID 163667961 (PubChem CID 163667961) has the molecular formula C204H207N12O3Pt3-9 and a molecular weight of 3475.31 g/mol.

Molecular Properties

Compound NameCID 163667961
PubChem CID163667961
Molecular FormulaC204H207N12O3Pt3-9
Molecular Weight3475.31 g/mol
Exact Mass3472.63
IUPAC Name—
SMILESCC.CC.CC.CC(C)(C)c1cc(Oc2[c-]c3c(cc2)c2ccccc2n3-c2cc(C3(c4ccccc4)C(C)(C)CCCC3(C)C)ccn2)[c-]c(N2[CH-]N(c3c(-c4ccccc4)cccc3-c3ccccc3)c3ccccc32)c1.CC(C)(C)c1cc(Oc2[c-]c3c(cc2)c2ccccc2n3-c2cc(C3(c4ccccc4)CCCC3)ccn2)[c-]c(N2[CH-]N(c3c(-c4ccccc4)cccc3-c3ccccc3)c3ccccc32)c1.CC(C)(C)c1cc(Oc2[c-]c3c(cc2)c2ccccc2n3-c2cc(C3(c4ccccc4)CCCCC3)ccn2)[c-]c(N2[CH-]N(c3c(-c4ccccc4)cccc3-c3ccccc3)c3ccccc32)c1.[2H]C.[2H]C.[2H]C.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[Pt].[Pt].[Pt]
InChIInChI=1S/C68H61N4O.C64H53N4O.C63H51N4O.3C2H6.3CH4.3Pt.6H2/c1-65(2,3)51-41-52(70-46-71(61-34-20-19-33-60(61)70)64-55(47-23-11-8-12-24-47)30-21-31-56(64)48-25-13-9-14-26-48)44-54(42-51)73-53-35-36-58-57-29-17-18-32-59(57)72(62(58)45-53)63-43-50(37-40-69-63)68(49-27-15-10-16-28-49)66(4,5)38-22-39-67(68,6)7;1-63(2,3)49-39-50(66-44-67(59-32-17-16-31-58(59)66)62-53(45-21-8-4-9-22-45)28-20-29-54(62)46-23-10-5-11-24-46)42-52(40-49)69-51-33-34-56-55-27-14-15-30-57(55)68(60(56)43-51)61-41-48(35-38-65-61)64(36-18-7-19-37-64)47-25-12-6-13-26-47;1-62(2,3)48-38-49(65-43-66(58-31-16-15-30-57(58)65)61-52(44-20-7-4-8-21-44)27-19-28-53(61)45-22-9-5-10-23-45)41-51(39-48)68-50-32-33-55-54-26-13-14-29-56(54)67(59(55)42-50)60-40-47(34-37-64-60)63(35-17-18-36-63)46-24-11-6-12-25-46;3*1-2;;;;;;;;;;;;/h8-21,23-37,40-43,46H,22,38-39H2,1-7H3;4-6,8-17,20-35,38-41,44H,7,18-19,36-37H2,1-3H3;4-16,19-34,37-40,43H,17-18,35-36H2,1-3H3;3*1-2H3;3*1H4;;;;6*1H/q3*-3;;;;;;;;;;;;;;;/i;;;;;;3*1D;;;;6*1+1D
InChIKeyOEJSTLBMSMRUSC-CPMNKOMESA-N
XLogP57.92
TPSA100.59 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds27
Heavy Atoms222
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003475.31
LogP ≤ 557.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 163667961?
The IUPAC name of CID 163667961 (CID 163667961) is not available.
What is the SMILES notation for CID 163667961?
The canonical SMILES for CID 163667961 is CC.CC.CC.CC(C)(C)c1cc(Oc2[c-]c3c(cc2)c2ccccc2n3-c2cc(C3(c4ccccc4)C(C)(C)CCCC3(C)C)ccn2)[c-]c(N2[CH-]N(c3c(-c4ccccc4)cccc3-c3ccccc3)c3ccccc32)c1.CC(C)(C)c1cc(Oc2[c-]c3c(cc2)c2ccccc2n3-c2cc(C3(c4ccccc4)CCCC3)ccn2)[c-]c(N2[CH-]N(c3c(-c4ccccc4)cccc3-c3ccccc3)c3ccccc32)c1.CC(C)(C)c1cc(Oc2[c-]c3c(cc2)c2ccccc2n3-c2cc(C3(c4ccccc4)CCCCC3)ccn2)[c-]c(N2[CH-]N(c3c(-c4ccccc4)cccc3-c3ccccc3)c3ccccc32)c1.[2H]C.[2H]C.[2H]C.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[Pt].[Pt].[Pt].
What is the InChIKey of CID 163667961?
The InChIKey is OEJSTLBMSMRUSC-CPMNKOMESA-N. The full InChI is InChI=1S/C68H61N4O.C64H53N4O.C63H51N4O.3C2H6.3CH4.3Pt.6H2/c1-65(2,3)51-41-52(70-46-71(61-34-20-19-33-60(61)70)64-55(47-23-11-8-12-24-47)30-21-31-56(64)48-25-13-9-14-26-48)44-54(42-51)73-53-35-36-58-57-29-17-18-32-59(57)72(62(58)45-53)63-43-50(37-40-69-63)68(49-27-15-10-16-28-49)66(4,5)38-22-39-67(68,6)7;1-63(2,3)49-39-50(66-44-67(59-32-17-16-31-58(59)66)62-53(45-21-8-4-9-22-45)28-20-29-54(62)46-23-10-5-11-24-46)42-52(40-49)69-51-33-34-56-55-27-14-15-30-57(55)68(60(56)43-51)61-41-48(35-38-65-61)64(36-18-7-19-37-64)47-25-12-6-13-26-47;1-62(2,3)48-38-49(65-43-66(58-31-16-15-30-57(58)65)61-52(44-20-7-4-8-21-44)27-19-28-53(61)45-22-9-5-10-23-45)41-51(39-48)68-50-32-33-55-54-26-13-14-29-56(54)67(59(55)42-50)60-40-47(34-37-64-60)63(35-17-18-36-63)46-24-11-6-12-25-46;3*1-2;;;;;;;;;;;;/h8-21,23-37,40-43,46H,22,38-39H2,1-7H3;4-6,8-17,20-35,38-41,44H,7,18-19,36-37H2,1-3H3;4-16,19-34,37-40,43H,17-18,35-36H2,1-3H3;3*1-2H3;3*1H4;;;;6*1H/q3*-3;;;;;;;;;;;;;;;/i;;;;;;3*1D;;;;6*1+1D.
What are the key properties of CID 163667961?
CID 163667961 has a molecular weight of 3475.31 g/mol, XLogP of 57.92, 27 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163667961 is sourced from PubChem (CID 163667961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).