CID 157207065

C213H139N23O7Pt6 — CID 157207065

IUPAC—
SMILESCC(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c5c(cc4)c4cc(-c6ccccc6)cc6c4n4c(cnc54)CC6)ccc3c3ccccc32)c1.CC(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c5c(cc4)c4cc(C(C)C)cc6c4n4c(cnc54)CC6)ccc3c3ccccc32)c1.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[c-]1c(-n2c3[c-]c(Oc4ccccn4)ccc3c3ccccc32)ccc2c1c1ncc3n1c1c(cccc21)CC3.[c-]1c(Oc2[c-]c3c(cc2)c2cccc4c2n2c(cnc32)CC4)cccc1-n1c2ccccc2c2cccnc21.[c-]1c(Oc2[c-]c3c(cc2)c2cccc4c2n2c(cnc32)CC4)cccc1Oc1ccccn1.[c-]1c(Oc2[c-]c3c(cc2)c2ccccc2n3-c2ccccn2)ccc2c1c1ncc3n1c1c(cccc21)CC3
InChIInChI=1S/C43H30N4O.C40H32N4O.3C34H20N4O.C28H17N3O2.6Pt/c1-26(2)28-18-19-44-41(22-28)47-39-11-7-6-10-35(39)36-17-15-33(24-40(36)47)48-32-14-16-34-37-21-30(27-8-4-3-5-9-27)20-29-12-13-31-25-45-43(38(34)23-32)46(31)42(29)37;1-23(2)25-15-16-41-38(19-25)44-36-8-6-5-7-32(36)33-14-12-30(21-37(33)44)45-29-11-13-31-34-18-27(24(3)4)17-26-9-10-28-22-42-40(35(31)20-29)43(28)39(26)34;1-2-12-31-27(9-1)29-11-5-17-35-33(29)37(31)22-7-4-8-24(18-22)39-25-15-16-26-28-10-3-6-21-13-14-23-20-36-34(30(26)19-25)38(23)32(21)28;1-2-9-30-26(7-1)27-16-14-24(39-32-10-3-4-17-35-32)19-31(27)37(30)22-13-15-25-28-8-5-6-21-11-12-23-20-36-34(29(25)18-22)38(23)33(21)28;1-2-9-30-26(7-1)27-16-14-24(19-31(27)38(30)32-10-3-4-17-35-32)39-23-13-15-25-28-8-5-6-21-11-12-22-20-36-34(29(25)18-23)37(22)33(21)28;1-2-14-29-26(9-1)33-21-7-4-6-20(15-21)32-22-12-13-23-24-8-3-5-18-10-11-19-17-30-28(25(23)16-22)31(19)27(18)24;;;;;;/h3-11,14-22,25-26H,12-13H2,1-2H3;5-8,11-19,22-24H,9-10H2,1-4H3;1-12,15-17,20H,13-14H2;2*1-10,13-17,20H,11-12H2;1-9,12-14,17H,10-11H2;;;;;;/q6*-2;6*+2
InChIKeyBMHDJBWZSRPDLJ-UHFFFAOYSA-N
MW4303.08 g/mol
LogP49.46
Rot. Bonds23

About CID 157207065

CID 157207065 (PubChem CID 157207065) has the molecular formula C213H139N23O7Pt6 and a molecular weight of 4303.08 g/mol.

Molecular Properties

Compound NameCID 157207065
PubChem CID157207065
Molecular FormulaC213H139N23O7Pt6
Molecular Weight4303.08 g/mol
Exact Mass4299.91
IUPAC Name—
SMILESCC(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c5c(cc4)c4cc(-c6ccccc6)cc6c4n4c(cnc54)CC6)ccc3c3ccccc32)c1.CC(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c5c(cc4)c4cc(C(C)C)cc6c4n4c(cnc54)CC6)ccc3c3ccccc32)c1.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[c-]1c(-n2c3[c-]c(Oc4ccccn4)ccc3c3ccccc32)ccc2c1c1ncc3n1c1c(cccc21)CC3.[c-]1c(Oc2[c-]c3c(cc2)c2cccc4c2n2c(cnc32)CC4)cccc1-n1c2ccccc2c2cccnc21.[c-]1c(Oc2[c-]c3c(cc2)c2cccc4c2n2c(cnc32)CC4)cccc1Oc1ccccn1.[c-]1c(Oc2[c-]c3c(cc2)c2ccccc2n3-c2ccccn2)ccc2c1c1ncc3n1c1c(cccc21)CC3
InChIInChI=1S/C43H30N4O.C40H32N4O.3C34H20N4O.C28H17N3O2.6Pt/c1-26(2)28-18-19-44-41(22-28)47-39-11-7-6-10-35(39)36-17-15-33(24-40(36)47)48-32-14-16-34-37-21-30(27-8-4-3-5-9-27)20-29-12-13-31-25-45-43(38(34)23-32)46(31)42(29)37;1-23(2)25-15-16-41-38(19-25)44-36-8-6-5-7-32(36)33-14-12-30(21-37(33)44)45-29-11-13-31-34-18-27(24(3)4)17-26-9-10-28-22-42-40(35(31)20-29)43(28)39(26)34;1-2-12-31-27(9-1)29-11-5-17-35-33(29)37(31)22-7-4-8-24(18-22)39-25-15-16-26-28-10-3-6-21-13-14-23-20-36-34(30(26)19-25)38(23)32(21)28;1-2-9-30-26(7-1)27-16-14-24(39-32-10-3-4-17-35-32)19-31(27)37(30)22-13-15-25-28-8-5-6-21-11-12-23-20-36-34(29(25)18-22)38(23)33(21)28;1-2-9-30-26(7-1)27-16-14-24(19-31(27)38(30)32-10-3-4-17-35-32)39-23-13-15-25-28-8-5-6-21-11-12-22-20-36-34(29(25)18-23)37(22)33(21)28;1-2-14-29-26(9-1)33-21-7-4-6-20(15-21)32-22-12-13-23-24-8-3-5-18-10-11-19-17-30-28(25(23)16-22)31(19)27(18)24;;;;;;/h3-11,14-22,25-26H,12-13H2,1-2H3;5-8,11-19,22-24H,9-10H2,1-4H3;1-12,15-17,20H,13-14H2;2*1-10,13-17,20H,11-12H2;1-9,12-14,17H,10-11H2;;;;;;/q6*-2;6*+2
InChIKeyBMHDJBWZSRPDLJ-UHFFFAOYSA-N
XLogP49.46
TPSA270.40 Ų
H-Bond Donors
H-Bond Acceptors30
Rotatable Bonds23
Heavy Atoms249
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004303.08
LogP ≤ 549.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1030

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 157207065?
The IUPAC name of CID 157207065 (CID 157207065) is not available.
What is the SMILES notation for CID 157207065?
The canonical SMILES for CID 157207065 is CC(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c5c(cc4)c4cc(-c6ccccc6)cc6c4n4c(cnc54)CC6)ccc3c3ccccc32)c1.CC(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c5c(cc4)c4cc(C(C)C)cc6c4n4c(cnc54)CC6)ccc3c3ccccc32)c1.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[c-]1c(-n2c3[c-]c(Oc4ccccn4)ccc3c3ccccc32)ccc2c1c1ncc3n1c1c(cccc21)CC3.[c-]1c(Oc2[c-]c3c(cc2)c2cccc4c2n2c(cnc32)CC4)cccc1-n1c2ccccc2c2cccnc21.[c-]1c(Oc2[c-]c3c(cc2)c2cccc4c2n2c(cnc32)CC4)cccc1Oc1ccccn1.[c-]1c(Oc2[c-]c3c(cc2)c2ccccc2n3-c2ccccn2)ccc2c1c1ncc3n1c1c(cccc21)CC3.
What is the InChIKey of CID 157207065?
The InChIKey is BMHDJBWZSRPDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H30N4O.C40H32N4O.3C34H20N4O.C28H17N3O2.6Pt/c1-26(2)28-18-19-44-41(22-28)47-39-11-7-6-10-35(39)36-17-15-33(24-40(36)47)48-32-14-16-34-37-21-30(27-8-4-3-5-9-27)20-29-12-13-31-25-45-43(38(34)23-32)46(31)42(29)37;1-23(2)25-15-16-41-38(19-25)44-36-8-6-5-7-32(36)33-14-12-30(21-37(33)44)45-29-11-13-31-34-18-27(24(3)4)17-26-9-10-28-22-42-40(35(31)20-29)43(28)39(26)34;1-2-12-31-27(9-1)29-11-5-17-35-33(29)37(31)22-7-4-8-24(18-22)39-25-15-16-26-28-10-3-6-21-13-14-23-20-36-34(30(26)19-25)38(23)32(21)28;1-2-9-30-26(7-1)27-16-14-24(39-32-10-3-4-17-35-32)19-31(27)37(30)22-13-15-25-28-8-5-6-21-11-12-23-20-36-34(29(25)18-22)38(23)33(21)28;1-2-9-30-26(7-1)27-16-14-24(19-31(27)38(30)32-10-3-4-17-35-32)39-23-13-15-25-28-8-5-6-21-11-12-22-20-36-34(29(25)18-23)37(22)33(21)28;1-2-14-29-26(9-1)33-21-7-4-6-20(15-21)32-22-12-13-23-24-8-3-5-18-10-11-19-17-30-28(25(23)16-22)31(19)27(18)24;;;;;;/h3-11,14-22,25-26H,12-13H2,1-2H3;5-8,11-19,22-24H,9-10H2,1-4H3;1-12,15-17,20H,13-14H2;2*1-10,13-17,20H,11-12H2;1-9,12-14,17H,10-11H2;;;;;;/q6*-2;6*+2.
What are the key properties of CID 157207065?
CID 157207065 has a molecular weight of 4303.08 g/mol, XLogP of 49.46, 23 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157207065 is sourced from PubChem (CID 157207065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).