CID 157291481

C164H112N26O5Pt4 — CID 157291481

IUPAC—
SMILESCc1ccc2c(n1)c1ccc(Oc3[c-]c4c(cc3)c3ccccc3n4-c3nc4ccccc4n3-c3c(C)cccc3C)[c-]c1c1nnc(C)n21.Cc1cccc(C)c1-c1cnc(-n2c3[c-]c(Oc4[c-]c5c(c(C)n4)c4ccccc4n4cnnc54)ccc3c3ccccc32)o1.Cc1cccc(C)c1-c1nnc2c3[c-]c(Oc4[c-]c5c(cc4)c4cccc6c4n5-c4ncccc4C6(C)C)ncc3c3ccccc3n12.Cc1ccccc1-c1nnc2c3[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4nccn4-c4c(C)cccc4C)c(C)nc3c3ccccc3n12.[Pt+2].[Pt+2].[Pt+2].[Pt+2]
InChIInChI=1S/C44H31N7O.C42H29N7O.C41H28N6O.C37H24N6O2.4Pt/c1-26-12-5-6-15-31(26)42-47-48-43-35-25-39(29(4)46-40(35)34-17-8-10-19-37(34)51(42)43)52-30-20-21-33-32-16-7-9-18-36(32)50(38(33)24-30)44-45-22-23-49(44)41-27(2)13-11-14-28(41)3;1-24-10-9-11-25(2)40(24)49-36-15-8-6-13-34(36)44-42(49)48-35-14-7-5-12-30(35)31-19-17-29(23-38(31)48)50-28-18-20-32-33(22-28)41-46-45-27(4)47(41)37-21-16-26(3)43-39(32)37;1-23-10-7-11-24(2)36(23)40-45-44-38-29-21-35(43-22-30(29)26-12-5-6-16-33(26)47(38)40)48-25-17-18-27-28-13-8-14-31-37(28)46(34(27)20-25)39-32(41(31,3)4)15-9-19-42-39;1-21-9-8-10-22(2)34(21)32-19-38-37(45-32)43-30-14-7-4-11-25(30)26-16-15-24(17-31(26)43)44-33-18-28-35(23(3)40-33)27-12-5-6-13-29(27)42-20-39-41-36(28)42;;;;/h5-23H,1-4H3;5-21H,1-4H3;5-19,22H,1-4H3;4-16,19-20H,1-3H3;;;;/q4*-2;4*+2
InChIKeyVIMUQMSUBZBDHJ-UHFFFAOYSA-N
MW3307.19 g/mol
LogP37.23
Rot. Bonds16

About CID 157291481

CID 157291481 (PubChem CID 157291481) has the molecular formula C164H112N26O5Pt4 and a molecular weight of 3307.19 g/mol.

Molecular Properties

Compound NameCID 157291481
PubChem CID157291481
Molecular FormulaC164H112N26O5Pt4
Molecular Weight3307.19 g/mol
Exact Mass3304.79
IUPAC Name—
SMILESCc1ccc2c(n1)c1ccc(Oc3[c-]c4c(cc3)c3ccccc3n4-c3nc4ccccc4n3-c3c(C)cccc3C)[c-]c1c1nnc(C)n21.Cc1cccc(C)c1-c1cnc(-n2c3[c-]c(Oc4[c-]c5c(c(C)n4)c4ccccc4n4cnnc54)ccc3c3ccccc32)o1.Cc1cccc(C)c1-c1nnc2c3[c-]c(Oc4[c-]c5c(cc4)c4cccc6c4n5-c4ncccc4C6(C)C)ncc3c3ccccc3n12.Cc1ccccc1-c1nnc2c3[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4nccn4-c4c(C)cccc4C)c(C)nc3c3ccccc3n12.[Pt+2].[Pt+2].[Pt+2].[Pt+2]
InChIInChI=1S/C44H31N7O.C42H29N7O.C41H28N6O.C37H24N6O2.4Pt/c1-26-12-5-6-15-31(26)42-47-48-43-35-25-39(29(4)46-40(35)34-17-8-10-19-37(34)51(42)43)52-30-20-21-33-32-16-7-9-18-36(32)50(38(33)24-30)44-45-22-23-49(44)41-27(2)13-11-14-28(41)3;1-24-10-9-11-25(2)40(24)49-36-15-8-6-13-34(36)44-42(49)48-35-14-7-5-12-30(35)31-19-17-29(23-38(31)48)50-28-18-20-32-33(22-28)41-46-45-27(4)47(41)37-21-16-26(3)43-39(32)37;1-23-10-7-11-24(2)36(23)40-45-44-38-29-21-35(43-22-30(29)26-12-5-6-16-33(26)47(38)40)48-25-17-18-27-28-13-8-14-31-37(28)46(34(27)20-25)39-32(41(31,3)4)15-9-19-42-39;1-21-9-8-10-22(2)34(21)32-19-38-37(45-32)43-30-14-7-4-11-25(30)26-16-15-24(17-31(26)43)44-33-18-28-35(23(3)40-33)27-12-5-6-13-29(27)42-20-39-41-36(28)42;;;;/h5-23H,1-4H3;5-21H,1-4H3;5-19,22H,1-4H3;4-16,19-20H,1-3H3;;;;/q4*-2;4*+2
InChIKeyVIMUQMSUBZBDHJ-UHFFFAOYSA-N
XLogP37.23
TPSA303.52 Ų
H-Bond Donors
H-Bond Acceptors31
Rotatable Bonds16
Heavy Atoms199
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003307.19
LogP ≤ 537.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 157291481?
The IUPAC name of CID 157291481 (CID 157291481) is not available.
What is the SMILES notation for CID 157291481?
The canonical SMILES for CID 157291481 is Cc1ccc2c(n1)c1ccc(Oc3[c-]c4c(cc3)c3ccccc3n4-c3nc4ccccc4n3-c3c(C)cccc3C)[c-]c1c1nnc(C)n21.Cc1cccc(C)c1-c1cnc(-n2c3[c-]c(Oc4[c-]c5c(c(C)n4)c4ccccc4n4cnnc54)ccc3c3ccccc32)o1.Cc1cccc(C)c1-c1nnc2c3[c-]c(Oc4[c-]c5c(cc4)c4cccc6c4n5-c4ncccc4C6(C)C)ncc3c3ccccc3n12.Cc1ccccc1-c1nnc2c3[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4nccn4-c4c(C)cccc4C)c(C)nc3c3ccccc3n12.[Pt+2].[Pt+2].[Pt+2].[Pt+2].
What is the InChIKey of CID 157291481?
The InChIKey is VIMUQMSUBZBDHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H31N7O.C42H29N7O.C41H28N6O.C37H24N6O2.4Pt/c1-26-12-5-6-15-31(26)42-47-48-43-35-25-39(29(4)46-40(35)34-17-8-10-19-37(34)51(42)43)52-30-20-21-33-32-16-7-9-18-36(32)50(38(33)24-30)44-45-22-23-49(44)41-27(2)13-11-14-28(41)3;1-24-10-9-11-25(2)40(24)49-36-15-8-6-13-34(36)44-42(49)48-35-14-7-5-12-30(35)31-19-17-29(23-38(31)48)50-28-18-20-32-33(22-28)41-46-45-27(4)47(41)37-21-16-26(3)43-39(32)37;1-23-10-7-11-24(2)36(23)40-45-44-38-29-21-35(43-22-30(29)26-12-5-6-16-33(26)47(38)40)48-25-17-18-27-28-13-8-14-31-37(28)46(34(27)20-25)39-32(41(31,3)4)15-9-19-42-39;1-21-9-8-10-22(2)34(21)32-19-38-37(45-32)43-30-14-7-4-11-25(30)26-16-15-24(17-31(26)43)44-33-18-28-35(23(3)40-33)27-12-5-6-13-29(27)42-20-39-41-36(28)42;;;;/h5-23H,1-4H3;5-21H,1-4H3;5-19,22H,1-4H3;4-16,19-20H,1-3H3;;;;/q4*-2;4*+2.
What are the key properties of CID 157291481?
CID 157291481 has a molecular weight of 3307.19 g/mol, XLogP of 37.23, 16 rotatable bonds, 0 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157291481 is sourced from PubChem (CID 157291481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).