CID 163645503

C206H170N16O4Pt4-12 — CID 163645503

IUPAC—
SMILESCc1ccc(C2(c3ccnc(-n4c5[c-]c(Oc6[c-]c(N7[CH-]N(c8ccccc8)c8ccccc87)ccc6)ccc5c5ccccc54)c3)C3CC4CC(C3)CC2C4)cc1.[2H]C.[2H]C1([2H])CCCC([2H])([2H])C1(c1ccccc1)c1ccnc(-n2c3[c-]c(Oc4[c-]c(N5[CH-]N(c6ccccc6)c6ccccc65)ccc4)ccc3c3ccccc32)c1.[2H][2H].[2H][2H].[Pt].[Pt].[Pt].[Pt].[c-]1c(Oc2[c-]c3c(cc2)c2ccccc2n3-c2cc(C3(c4ccccc4)C4CC5CC(C4)CC3C5)ccn2)cccc1N1[CH-]N(c2ccccc2)c2ccccc21.[c-]1c(Oc2[c-]c3c(cc2)c2ccccc2n3-c2cc(C3(c4ccccc4)C4CC5CC(C4)CC3C5)ccn2)cccc1N1[CH-]N(c2ccccc2)c2ccccc21
InChIInChI=1S/C53H43N4O.2C52H41N4O.C48H37N4O.CH4.4Pt.2H2/c1-35-18-20-38(21-19-35)53(40-27-36-26-37(29-40)30-41(53)28-36)39-24-25-54-52(31-39)57-48-15-6-5-14-46(48)47-23-22-45(33-51(47)57)58-44-13-9-12-43(32-44)56-34-55(42-10-3-2-4-11-42)49-16-7-8-17-50(49)56;2*1-3-12-37(13-4-1)52(39-27-35-26-36(29-39)30-40(52)28-35)38-24-25-53-51(31-38)56-47-19-8-7-18-45(47)46-23-22-44(33-50(46)56)57-43-17-11-16-42(32-43)55-34-54(41-14-5-2-6-15-41)48-20-9-10-21-49(48)55;1-4-15-35(16-5-1)48(28-12-3-13-29-48)36-27-30-49-47(31-36)52-43-22-9-8-21-41(43)42-26-25-40(33-46(42)52)53-39-20-14-19-38(32-39)51-34-50(37-17-6-2-7-18-37)44-23-10-11-24-45(44)51;;;;;;;/h2-25,31,34,36-37,40-41H,26-30H2,1H3;2*1-25,31,34-36,39-40H,26-30H2;1-2,4-11,14-27,30-31,34H,3,12-13,28-29H2;1H4;;;;;2*1H/q4*-3;;;;;;;/i;;;28D2,29D2;1D;;;;;2*1+1D
InChIKeySECAIIJOWRLBFV-QHIJMWEASA-N
MW3723.10 g/mol
LogP51.83
Rot. Bonds28

About CID 163645503

CID 163645503 (PubChem CID 163645503) has the molecular formula C206H170N16O4Pt4-12 and a molecular weight of 3723.10 g/mol.

Molecular Properties

Compound NameCID 163645503
PubChem CID163645503
Molecular FormulaC206H170N16O4Pt4-12
Molecular Weight3723.10 g/mol
Exact Mass3720.28
IUPAC Name—
SMILESCc1ccc(C2(c3ccnc(-n4c5[c-]c(Oc6[c-]c(N7[CH-]N(c8ccccc8)c8ccccc87)ccc6)ccc5c5ccccc54)c3)C3CC4CC(C3)CC2C4)cc1.[2H]C.[2H]C1([2H])CCCC([2H])([2H])C1(c1ccccc1)c1ccnc(-n2c3[c-]c(Oc4[c-]c(N5[CH-]N(c6ccccc6)c6ccccc65)ccc4)ccc3c3ccccc32)c1.[2H][2H].[2H][2H].[Pt].[Pt].[Pt].[Pt].[c-]1c(Oc2[c-]c3c(cc2)c2ccccc2n3-c2cc(C3(c4ccccc4)C4CC5CC(C4)CC3C5)ccn2)cccc1N1[CH-]N(c2ccccc2)c2ccccc21.[c-]1c(Oc2[c-]c3c(cc2)c2ccccc2n3-c2cc(C3(c4ccccc4)C4CC5CC(C4)CC3C5)ccn2)cccc1N1[CH-]N(c2ccccc2)c2ccccc21
InChIInChI=1S/C53H43N4O.2C52H41N4O.C48H37N4O.CH4.4Pt.2H2/c1-35-18-20-38(21-19-35)53(40-27-36-26-37(29-40)30-41(53)28-36)39-24-25-54-52(31-39)57-48-15-6-5-14-46(48)47-23-22-45(33-51(47)57)58-44-13-9-12-43(32-44)56-34-55(42-10-3-2-4-11-42)49-16-7-8-17-50(49)56;2*1-3-12-37(13-4-1)52(39-27-35-26-36(29-39)30-40(52)28-35)38-24-25-53-51(31-38)56-47-19-8-7-18-45(47)46-23-22-44(33-50(46)56)57-43-17-11-16-42(32-43)55-34-54(41-14-5-2-6-15-41)48-20-9-10-21-49(48)55;1-4-15-35(16-5-1)48(28-12-3-13-29-48)36-27-30-49-47(31-36)52-43-22-9-8-21-41(43)42-26-25-40(33-46(42)52)53-39-20-14-19-38(32-39)51-34-50(37-17-6-2-7-18-37)44-23-10-11-24-45(44)51;;;;;;;/h2-25,31,34,36-37,40-41H,26-30H2,1H3;2*1-25,31,34-36,39-40H,26-30H2;1-2,4-11,14-27,30-31,34H,3,12-13,28-29H2;1H4;;;;;2*1H/q4*-3;;;;;;;/i;;;28D2,29D2;1D;;;;;2*1+1D
InChIKeySECAIIJOWRLBFV-QHIJMWEASA-N
XLogP51.83
TPSA134.12 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds28
Heavy Atoms230
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003723.10
LogP ≤ 551.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

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 163645503?
The IUPAC name of CID 163645503 (CID 163645503) is not available.
What is the SMILES notation for CID 163645503?
The canonical SMILES for CID 163645503 is Cc1ccc(C2(c3ccnc(-n4c5[c-]c(Oc6[c-]c(N7[CH-]N(c8ccccc8)c8ccccc87)ccc6)ccc5c5ccccc54)c3)C3CC4CC(C3)CC2C4)cc1.[2H]C.[2H]C1([2H])CCCC([2H])([2H])C1(c1ccccc1)c1ccnc(-n2c3[c-]c(Oc4[c-]c(N5[CH-]N(c6ccccc6)c6ccccc65)ccc4)ccc3c3ccccc32)c1.[2H][2H].[2H][2H].[Pt].[Pt].[Pt].[Pt].[c-]1c(Oc2[c-]c3c(cc2)c2ccccc2n3-c2cc(C3(c4ccccc4)C4CC5CC(C4)CC3C5)ccn2)cccc1N1[CH-]N(c2ccccc2)c2ccccc21.[c-]1c(Oc2[c-]c3c(cc2)c2ccccc2n3-c2cc(C3(c4ccccc4)C4CC5CC(C4)CC3C5)ccn2)cccc1N1[CH-]N(c2ccccc2)c2ccccc21.
What is the InChIKey of CID 163645503?
The InChIKey is SECAIIJOWRLBFV-QHIJMWEASA-N. The full InChI is InChI=1S/C53H43N4O.2C52H41N4O.C48H37N4O.CH4.4Pt.2H2/c1-35-18-20-38(21-19-35)53(40-27-36-26-37(29-40)30-41(53)28-36)39-24-25-54-52(31-39)57-48-15-6-5-14-46(48)47-23-22-45(33-51(47)57)58-44-13-9-12-43(32-44)56-34-55(42-10-3-2-4-11-42)49-16-7-8-17-50(49)56;2*1-3-12-37(13-4-1)52(39-27-35-26-36(29-39)30-40(52)28-35)38-24-25-53-51(31-38)56-47-19-8-7-18-45(47)46-23-22-44(33-50(46)56)57-43-17-11-16-42(32-43)55-34-54(41-14-5-2-6-15-41)48-20-9-10-21-49(48)55;1-4-15-35(16-5-1)48(28-12-3-13-29-48)36-27-30-49-47(31-36)52-43-22-9-8-21-41(43)42-26-25-40(33-46(42)52)53-39-20-14-19-38(32-39)51-34-50(37-17-6-2-7-18-37)44-23-10-11-24-45(44)51;;;;;;;/h2-25,31,34,36-37,40-41H,26-30H2,1H3;2*1-25,31,34-36,39-40H,26-30H2;1-2,4-11,14-27,30-31,34H,3,12-13,28-29H2;1H4;;;;;2*1H/q4*-3;;;;;;;/i;;;28D2,29D2;1D;;;;;2*1+1D.
What are the key properties of CID 163645503?
CID 163645503 has a molecular weight of 3723.10 g/mol, XLogP of 51.83, 28 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163645503 is sourced from PubChem (CID 163645503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).