CID 157392317

C150H104N18O4Pt5 — CID 157392317

IUPAC—
SMILESC1=CC2C=Cc3cccc4c3C2N=C1c1ccc2ccc3cccc(c3c2n1)[N-]c1ccccc1[N-]4.CC1(C)c2[c-]c(ccc2)-c2cncc(n2)C(C)(C)c2[c-]c(ccc2)-c2cncc1n2.CC1(C)c2[c-]c(ccc2)-c2cncc(n2)C(C)(C)c2[c-]c(ccc2)-c2cncc1n2.O=c1[n-]c2ccccc2c2ccc3ccc4ccc(nc4c3n2)c2ccccc2[n-]c(=O)c2ccccc12.Oc1c2cccc1c1cccc(n1)c1cccc(c1)c1cccc(c1O)c1cccc(n1)c1cccc2c1.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt]
InChIInChI=1S/C34H22N2O2.C32H20N4O2.C32H20N4.2C26H22N4.5Pt/c37-33-25-11-3-13-27(33)32-18-6-16-30(36-32)24-10-2-8-22(20-24)26-12-4-14-28(34(26)38)31-17-5-15-29(35-31)23-9-1-7-21(25)19-23;37-31-21-7-1-2-8-22(21)32(38)36-26-12-6-4-10-24(26)28-18-16-20-14-13-19-15-17-27(33-29(19)30(20)34-28)23-9-3-5-11-25(23)35-31;1-2-8-24-23(7-1)33-27-9-3-5-19-11-13-21-15-17-25(35-31(21)29(19)27)26-18-16-22-14-12-20-6-4-10-28(34-24)30(20)32(22)36-26;2*1-25(2)19-9-5-7-17(11-19)22-14-28-16-24(30-22)26(3,4)20-10-6-8-18(12-20)21-13-27-15-23(25)29-21;;;;;/h1-20,37-38H;1-18H,(H2,33,34,35,36,37,38);1-18,21,31H;2*5-10,13-16H,1-4H3;;;;;/q;;3*-2;;4*+2/p-2
InChIKeyXQZPYAHLVIPEJX-UHFFFAOYSA-L
MW3197.99 g/mol
LogP33.65
Rot. Bonds

About CID 157392317

CID 157392317 (PubChem CID 157392317) has the molecular formula C150H104N18O4Pt5 and a molecular weight of 3197.99 g/mol.

Molecular Properties

Compound NameCID 157392317
PubChem CID157392317
Molecular FormulaC150H104N18O4Pt5
Molecular Weight3197.99 g/mol
Exact Mass3195.67
IUPAC Name—
SMILESC1=CC2C=Cc3cccc4c3C2N=C1c1ccc2ccc3cccc(c3c2n1)[N-]c1ccccc1[N-]4.CC1(C)c2[c-]c(ccc2)-c2cncc(n2)C(C)(C)c2[c-]c(ccc2)-c2cncc1n2.CC1(C)c2[c-]c(ccc2)-c2cncc(n2)C(C)(C)c2[c-]c(ccc2)-c2cncc1n2.O=c1[n-]c2ccccc2c2ccc3ccc4ccc(nc4c3n2)c2ccccc2[n-]c(=O)c2ccccc12.Oc1c2cccc1c1cccc(n1)c1cccc(c1)c1cccc(c1O)c1cccc(n1)c1cccc2c1.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt]
InChIInChI=1S/C34H22N2O2.C32H20N4O2.C32H20N4.2C26H22N4.5Pt/c37-33-25-11-3-13-27(33)32-18-6-16-30(36-32)24-10-2-8-22(20-24)26-12-4-14-28(34(26)38)31-17-5-15-29(35-31)23-9-1-7-21(25)19-23;37-31-21-7-1-2-8-22(21)32(38)36-26-12-6-4-10-24(26)28-18-16-20-14-13-19-15-17-27(33-29(19)30(20)34-28)23-9-3-5-11-25(23)35-31;1-2-8-24-23(7-1)33-27-9-3-5-19-11-13-21-15-17-25(35-31(21)29(19)27)26-18-16-22-14-12-20-6-4-10-28(34-24)30(20)32(22)36-26;2*1-25(2)19-9-5-7-17(11-19)22-14-28-16-24(30-22)26(3,4)20-10-6-8-18(12-20)21-13-27-15-23(25)29-21;;;;;/h1-20,37-38H;1-18H,(H2,33,34,35,36,37,38);1-18,21,31H;2*5-10,13-16H,1-4H3;;;;;/q;;3*-2;;4*+2/p-2
InChIKeyXQZPYAHLVIPEJX-UHFFFAOYSA-L
XLogP33.65
TPSA310.93 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds
Heavy Atoms177
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003197.99
LogP ≤ 533.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

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 157392317?
The IUPAC name of CID 157392317 (CID 157392317) is not available.
What is the SMILES notation for CID 157392317?
The canonical SMILES for CID 157392317 is C1=CC2C=Cc3cccc4c3C2N=C1c1ccc2ccc3cccc(c3c2n1)[N-]c1ccccc1[N-]4.CC1(C)c2[c-]c(ccc2)-c2cncc(n2)C(C)(C)c2[c-]c(ccc2)-c2cncc1n2.CC1(C)c2[c-]c(ccc2)-c2cncc(n2)C(C)(C)c2[c-]c(ccc2)-c2cncc1n2.O=c1[n-]c2ccccc2c2ccc3ccc4ccc(nc4c3n2)c2ccccc2[n-]c(=O)c2ccccc12.Oc1c2cccc1c1cccc(n1)c1cccc(c1)c1cccc(c1O)c1cccc(n1)c1cccc2c1.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt].
What is the InChIKey of CID 157392317?
The InChIKey is XQZPYAHLVIPEJX-UHFFFAOYSA-L. The full InChI is InChI=1S/C34H22N2O2.C32H20N4O2.C32H20N4.2C26H22N4.5Pt/c37-33-25-11-3-13-27(33)32-18-6-16-30(36-32)24-10-2-8-22(20-24)26-12-4-14-28(34(26)38)31-17-5-15-29(35-31)23-9-1-7-21(25)19-23;37-31-21-7-1-2-8-22(21)32(38)36-26-12-6-4-10-24(26)28-18-16-20-14-13-19-15-17-27(33-29(19)30(20)34-28)23-9-3-5-11-25(23)35-31;1-2-8-24-23(7-1)33-27-9-3-5-19-11-13-21-15-17-25(35-31(21)29(19)27)26-18-16-22-14-12-20-6-4-10-28(34-24)30(20)32(22)36-26;2*1-25(2)19-9-5-7-17(11-19)22-14-28-16-24(30-22)26(3,4)20-10-6-8-18(12-20)21-13-27-15-23(25)29-21;;;;;/h1-20,37-38H;1-18H,(H2,33,34,35,36,37,38);1-18,21,31H;2*5-10,13-16H,1-4H3;;;;;/q;;3*-2;;4*+2/p-2.
What are the key properties of CID 157392317?
CID 157392317 has a molecular weight of 3197.99 g/mol, XLogP of 33.65, 0 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157392317 is sourced from PubChem (CID 157392317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).