CID 157281780

C211H135N21O7Pt5S2 — CID 157281780

IUPAC—
SMILESCC1(C)c2ccc(Oc3[c-]c4c(cc3)c3ccccc3n3ccnc43)[c-]c2N(c2ccccn2)c2cc3c(cc21)oc1ccccc13.CC1(C)c2ccc(Oc3[c-]c4c(cc3)c3ccccc3n3ccnc43)[c-]c2N(c2ccccn2)c2cc3c(cc21)sc1ccccc13.CC1(C)c2ccc(Oc3[c-]c4c(cc3)c3ccccc3n3ccnc43)[c-]c2N(c2ccccn2)c2cc3c4ccccc4n(-c4ccccc4)c3cc21.CC1(C)c2ccc(Oc3[c-]c4c(cc3)c3ccccc3n3ccnc43)[c-]c2N(c2ccccn2)c2cc3oc4ccccc4c3cc21.CC1(C)c2ccc(Oc3[c-]c4c(cc3)c3ccccc3n3ccnc43)[c-]c2N(c2ccccn2)c2cc3sc4ccccc4c3cc21.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2]
InChIInChI=1S/C47H31N5O.2C41H26N4O2.2C41H26N4OS.5Pt/c1-47(2)38-22-20-32(53-31-19-21-33-34-14-6-8-16-40(34)50-25-24-49-46(50)37(33)26-31)27-43(38)52(45-18-10-11-23-48-45)44-28-36-35-15-7-9-17-41(35)51(42(36)29-39(44)47)30-12-4-3-5-13-30;1-41(2)32-17-15-26(46-25-14-16-27-28-9-3-5-11-34(28)44-20-19-43-40(44)31(27)21-25)22-35(32)45(39-13-7-8-18-42-39)36-23-30-29-10-4-6-12-37(29)47-38(30)24-33(36)41;1-41(2)32-17-15-26(46-25-14-16-27-28-9-3-5-11-34(28)44-20-19-43-40(44)31(27)21-25)22-35(32)45(39-13-7-8-18-42-39)36-24-38-30(23-33(36)41)29-10-4-6-12-37(29)47-38;1-41(2)32-17-15-26(46-25-14-16-27-28-9-3-5-11-34(28)44-20-19-43-40(44)31(27)21-25)22-35(32)45(39-13-7-8-18-42-39)36-23-30-29-10-4-6-12-37(29)47-38(30)24-33(36)41;1-41(2)32-17-15-26(46-25-14-16-27-28-9-3-5-11-34(28)44-20-19-43-40(44)31(27)21-25)22-35(32)45(39-13-7-8-18-42-39)36-24-38-30(23-33(36)41)29-10-4-6-12-37(29)47-38;;;;;/h3-25,28-29H,1-2H3;4*3-20,23-24H,1-2H3;;;;;/q5*-2;5*+2
InChIKeyNJBJNARWHDGHLN-UHFFFAOYSA-N
MW4116.06 g/mol
LogP54.31
Rot. Bonds16

About CID 157281780

CID 157281780 (PubChem CID 157281780) has the molecular formula C211H135N21O7Pt5S2 and a molecular weight of 4116.06 g/mol.

Molecular Properties

Compound NameCID 157281780
PubChem CID157281780
Molecular FormulaC211H135N21O7Pt5S2
Molecular Weight4116.06 g/mol
Exact Mass4112.85
IUPAC Name—
SMILESCC1(C)c2ccc(Oc3[c-]c4c(cc3)c3ccccc3n3ccnc43)[c-]c2N(c2ccccn2)c2cc3c(cc21)oc1ccccc13.CC1(C)c2ccc(Oc3[c-]c4c(cc3)c3ccccc3n3ccnc43)[c-]c2N(c2ccccn2)c2cc3c(cc21)sc1ccccc13.CC1(C)c2ccc(Oc3[c-]c4c(cc3)c3ccccc3n3ccnc43)[c-]c2N(c2ccccn2)c2cc3c4ccccc4n(-c4ccccc4)c3cc21.CC1(C)c2ccc(Oc3[c-]c4c(cc3)c3ccccc3n3ccnc43)[c-]c2N(c2ccccn2)c2cc3oc4ccccc4c3cc21.CC1(C)c2ccc(Oc3[c-]c4c(cc3)c3ccccc3n3ccnc43)[c-]c2N(c2ccccn2)c2cc3sc4ccccc4c3cc21.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2]
InChIInChI=1S/C47H31N5O.2C41H26N4O2.2C41H26N4OS.5Pt/c1-47(2)38-22-20-32(53-31-19-21-33-34-14-6-8-16-40(34)50-25-24-49-46(50)37(33)26-31)27-43(38)52(45-18-10-11-23-48-45)44-28-36-35-15-7-9-17-41(35)51(42(36)29-39(44)47)30-12-4-3-5-13-30;1-41(2)32-17-15-26(46-25-14-16-27-28-9-3-5-11-34(28)44-20-19-43-40(44)31(27)21-25)22-35(32)45(39-13-7-8-18-42-39)36-23-30-29-10-4-6-12-37(29)47-38(30)24-33(36)41;1-41(2)32-17-15-26(46-25-14-16-27-28-9-3-5-11-34(28)44-20-19-43-40(44)31(27)21-25)22-35(32)45(39-13-7-8-18-42-39)36-24-38-30(23-33(36)41)29-10-4-6-12-37(29)47-38;1-41(2)32-17-15-26(46-25-14-16-27-28-9-3-5-11-34(28)44-20-19-43-40(44)31(27)21-25)22-35(32)45(39-13-7-8-18-42-39)36-23-30-29-10-4-6-12-37(29)47-38(30)24-33(36)41;1-41(2)32-17-15-26(46-25-14-16-27-28-9-3-5-11-34(28)44-20-19-43-40(44)31(27)21-25)22-35(32)45(39-13-7-8-18-42-39)36-24-38-30(23-33(36)41)29-10-4-6-12-37(29)47-38;;;;;/h3-25,28-29H,1-2H3;4*3-20,23-24H,1-2H3;;;;;/q5*-2;5*+2
InChIKeyNJBJNARWHDGHLN-UHFFFAOYSA-N
XLogP54.31
TPSA244.51 Ų
H-Bond Donors
H-Bond Acceptors30
Rotatable Bonds16
Heavy Atoms246
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004116.06
LogP ≤ 554.31
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 157281780?
The IUPAC name of CID 157281780 (CID 157281780) is not available.
What is the SMILES notation for CID 157281780?
The canonical SMILES for CID 157281780 is CC1(C)c2ccc(Oc3[c-]c4c(cc3)c3ccccc3n3ccnc43)[c-]c2N(c2ccccn2)c2cc3c(cc21)oc1ccccc13.CC1(C)c2ccc(Oc3[c-]c4c(cc3)c3ccccc3n3ccnc43)[c-]c2N(c2ccccn2)c2cc3c(cc21)sc1ccccc13.CC1(C)c2ccc(Oc3[c-]c4c(cc3)c3ccccc3n3ccnc43)[c-]c2N(c2ccccn2)c2cc3c4ccccc4n(-c4ccccc4)c3cc21.CC1(C)c2ccc(Oc3[c-]c4c(cc3)c3ccccc3n3ccnc43)[c-]c2N(c2ccccn2)c2cc3oc4ccccc4c3cc21.CC1(C)c2ccc(Oc3[c-]c4c(cc3)c3ccccc3n3ccnc43)[c-]c2N(c2ccccn2)c2cc3sc4ccccc4c3cc21.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].
What is the InChIKey of CID 157281780?
The InChIKey is NJBJNARWHDGHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H31N5O.2C41H26N4O2.2C41H26N4OS.5Pt/c1-47(2)38-22-20-32(53-31-19-21-33-34-14-6-8-16-40(34)50-25-24-49-46(50)37(33)26-31)27-43(38)52(45-18-10-11-23-48-45)44-28-36-35-15-7-9-17-41(35)51(42(36)29-39(44)47)30-12-4-3-5-13-30;1-41(2)32-17-15-26(46-25-14-16-27-28-9-3-5-11-34(28)44-20-19-43-40(44)31(27)21-25)22-35(32)45(39-13-7-8-18-42-39)36-23-30-29-10-4-6-12-37(29)47-38(30)24-33(36)41;1-41(2)32-17-15-26(46-25-14-16-27-28-9-3-5-11-34(28)44-20-19-43-40(44)31(27)21-25)22-35(32)45(39-13-7-8-18-42-39)36-24-38-30(23-33(36)41)29-10-4-6-12-37(29)47-38;1-41(2)32-17-15-26(46-25-14-16-27-28-9-3-5-11-34(28)44-20-19-43-40(44)31(27)21-25)22-35(32)45(39-13-7-8-18-42-39)36-23-30-29-10-4-6-12-37(29)47-38(30)24-33(36)41;1-41(2)32-17-15-26(46-25-14-16-27-28-9-3-5-11-34(28)44-20-19-43-40(44)31(27)21-25)22-35(32)45(39-13-7-8-18-42-39)36-24-38-30(23-33(36)41)29-10-4-6-12-37(29)47-38;;;;;/h3-25,28-29H,1-2H3;4*3-20,23-24H,1-2H3;;;;;/q5*-2;5*+2.
What are the key properties of CID 157281780?
CID 157281780 has a molecular weight of 4116.06 g/mol, XLogP of 54.31, 16 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157281780 is sourced from PubChem (CID 157281780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).