CID 158163480

C200H132N24O8Pt5 — CID 158163480

IUPAC—
SMILESCc1cccc(C)c1-c1nnc2c3[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4ncco4)ccc3c3ccccc3n12.Cc1cccc(C)c1-n1ccnc1-n1c2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n3c(-c5ccccc5C(C)C)nnc43)ccc2c2ccccc21.Cc1ccccc1-c1nnc2c3[c-]c(Oc4[c-]c5c(cc4)c4cccc6c4n5-c4ncccc4C6(C)C)ccc3c3ccccc3n12.Cc1ccnc(Oc2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n3c(-c5ccccc5C)nnc43)ccc2)c1.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[c-]1c(Oc2[c-]c3c(cc2)c2ccccc2n2c(-c4c(-c5ccccc5)cccc4-c4ccccc4)nnc32)cccc1Oc1ccccn1
InChIInChI=1S/C46H34N6O.C43H26N4O2.C41H27N5O.C37H23N5O2.C33H22N4O2.5Pt/c1-28(2)33-14-5-6-17-38(33)44-48-49-45-39-26-31(20-22-34(39)35-15-7-10-19-41(35)52(44)45)53-32-21-23-37-36-16-8-9-18-40(36)51(42(37)27-32)46-47-24-25-50(46)43-29(3)12-11-13-30(43)4;1-3-13-29(14-4-1)34-20-12-21-35(30-15-5-2-6-16-30)41(34)43-46-45-42-38-28-33(24-25-36(38)37-19-7-8-22-39(37)47(42)43)48-31-17-11-18-32(27-31)49-40-23-9-10-26-44-40;1-24-10-4-5-11-27(24)38-43-44-39-32-22-25(17-19-28(32)29-12-6-7-16-35(29)46(38)39)47-26-18-20-30-31-13-8-14-33-37(31)45(36(30)23-26)40-34(41(33,2)3)15-9-21-42-40;1-22-8-7-9-23(2)34(22)36-40-39-35-30-20-24(14-16-26(30)27-10-3-6-13-32(27)42(35)36)44-25-15-17-29-28-11-4-5-12-31(28)41(33(29)21-25)37-38-18-19-43-37;1-21-16-17-34-31(18-21)39-24-10-7-9-23(19-24)38-25-14-15-27-28-12-5-6-13-30(28)37-32(26-11-4-3-8-22(26)2)35-36-33(37)29(27)20-25;;;;;/h5-25,28H,1-4H3;1-26H;4-21H,1-3H3;3-19H,1-2H3;3-18H,1-2H3;;;;;/q5*-2;5*+2
InChIKeyOROGPKYDPJXVOW-UHFFFAOYSA-N
MW3974.81 g/mol
LogP47.95
Rot. Bonds25

About CID 158163480

CID 158163480 (PubChem CID 158163480) has the molecular formula C200H132N24O8Pt5 and a molecular weight of 3974.81 g/mol.

Molecular Properties

Compound NameCID 158163480
PubChem CID158163480
Molecular FormulaC200H132N24O8Pt5
Molecular Weight3974.81 g/mol
Exact Mass3971.89
IUPAC Name—
SMILESCc1cccc(C)c1-c1nnc2c3[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4ncco4)ccc3c3ccccc3n12.Cc1cccc(C)c1-n1ccnc1-n1c2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n3c(-c5ccccc5C(C)C)nnc43)ccc2c2ccccc21.Cc1ccccc1-c1nnc2c3[c-]c(Oc4[c-]c5c(cc4)c4cccc6c4n5-c4ncccc4C6(C)C)ccc3c3ccccc3n12.Cc1ccnc(Oc2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n3c(-c5ccccc5C)nnc43)ccc2)c1.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[c-]1c(Oc2[c-]c3c(cc2)c2ccccc2n2c(-c4c(-c5ccccc5)cccc4-c4ccccc4)nnc32)cccc1Oc1ccccn1
InChIInChI=1S/C46H34N6O.C43H26N4O2.C41H27N5O.C37H23N5O2.C33H22N4O2.5Pt/c1-28(2)33-14-5-6-17-38(33)44-48-49-45-39-26-31(20-22-34(39)35-15-7-10-19-41(35)52(44)45)53-32-21-23-37-36-16-8-9-18-40(36)51(42(37)27-32)46-47-24-25-50(46)43-29(3)12-11-13-30(43)4;1-3-13-29(14-4-1)34-20-12-21-35(30-15-5-2-6-16-30)41(34)43-46-45-42-38-28-33(24-25-36(38)37-19-7-8-22-39(37)47(42)43)48-31-17-11-18-32(27-31)49-40-23-9-10-26-44-40;1-24-10-4-5-11-27(24)38-43-44-39-32-22-25(17-19-28(32)29-12-6-7-16-35(29)46(38)39)47-26-18-20-30-31-13-8-14-33-37(31)45(36(30)23-26)40-34(41(33,2)3)15-9-21-42-40;1-22-8-7-9-23(2)34(22)36-40-39-35-30-20-24(14-16-26(30)27-10-3-6-13-32(27)42(35)36)44-25-15-17-29-28-11-4-5-12-31(28)41(33(29)21-25)37-38-18-19-43-37;1-21-16-17-34-31(18-21)39-24-10-7-9-23(19-24)38-25-14-15-27-28-12-5-6-13-30(28)37-32(26-11-4-3-8-22(26)2)35-36-33(37)29(27)20-25;;;;;/h5-25,28H,1-4H3;1-26H;4-21H,1-3H3;3-19H,1-2H3;3-18H,1-2H3;;;;;/q5*-2;5*+2
InChIKeyOROGPKYDPJXVOW-UHFFFAOYSA-N
XLogP47.95
TPSA312.87 Ų
H-Bond Donors
H-Bond Acceptors32
Rotatable Bonds25
Heavy Atoms237
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003974.81
LogP ≤ 547.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze CID 158163480 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 158163480?
The IUPAC name of CID 158163480 (CID 158163480) is not available.
What is the SMILES notation for CID 158163480?
The canonical SMILES for CID 158163480 is Cc1cccc(C)c1-c1nnc2c3[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4ncco4)ccc3c3ccccc3n12.Cc1cccc(C)c1-n1ccnc1-n1c2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n3c(-c5ccccc5C(C)C)nnc43)ccc2c2ccccc21.Cc1ccccc1-c1nnc2c3[c-]c(Oc4[c-]c5c(cc4)c4cccc6c4n5-c4ncccc4C6(C)C)ccc3c3ccccc3n12.Cc1ccnc(Oc2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n3c(-c5ccccc5C)nnc43)ccc2)c1.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[c-]1c(Oc2[c-]c3c(cc2)c2ccccc2n2c(-c4c(-c5ccccc5)cccc4-c4ccccc4)nnc32)cccc1Oc1ccccn1.
What is the InChIKey of CID 158163480?
The InChIKey is OROGPKYDPJXVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H34N6O.C43H26N4O2.C41H27N5O.C37H23N5O2.C33H22N4O2.5Pt/c1-28(2)33-14-5-6-17-38(33)44-48-49-45-39-26-31(20-22-34(39)35-15-7-10-19-41(35)52(44)45)53-32-21-23-37-36-16-8-9-18-40(36)51(42(37)27-32)46-47-24-25-50(46)43-29(3)12-11-13-30(43)4;1-3-13-29(14-4-1)34-20-12-21-35(30-15-5-2-6-16-30)41(34)43-46-45-42-38-28-33(24-25-36(38)37-19-7-8-22-39(37)47(42)43)48-31-17-11-18-32(27-31)49-40-23-9-10-26-44-40;1-24-10-4-5-11-27(24)38-43-44-39-32-22-25(17-19-28(32)29-12-6-7-16-35(29)46(38)39)47-26-18-20-30-31-13-8-14-33-37(31)45(36(30)23-26)40-34(41(33,2)3)15-9-21-42-40;1-22-8-7-9-23(2)34(22)36-40-39-35-30-20-24(14-16-26(30)27-10-3-6-13-32(27)42(35)36)44-25-15-17-29-28-11-4-5-12-31(28)41(33(29)21-25)37-38-18-19-43-37;1-21-16-17-34-31(18-21)39-24-10-7-9-23(19-24)38-25-14-15-27-28-12-5-6-13-30(28)37-32(26-11-4-3-8-22(26)2)35-36-33(37)29(27)20-25;;;;;/h5-25,28H,1-4H3;1-26H;4-21H,1-3H3;3-19H,1-2H3;3-18H,1-2H3;;;;;/q5*-2;5*+2.
What are the key properties of CID 158163480?
CID 158163480 has a molecular weight of 3974.81 g/mol, XLogP of 47.95, 25 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158163480 is sourced from PubChem (CID 158163480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).