CID 160693641

C217H177N21O4Pd2Pt3 — CID 160693641

IUPAC—
SMILESCC(C)(C)c1cc2c3c(c1)c1ccc(N(c4[c-]c5c(cc4)c4ccccc4n5-c4ccccn4)c4ccccc4)[c-]c1n3-c1ncccc1C2(C)C.CC(C)(C)c1cc2c3c(c1)c1ccc(Oc4[c-]c5c(cc4)C(C)(C)c4ccccc4N5c4ccccn4)[c-]c1n3-c1ncccc1C2(C)C.CC(C)(C)c1cc2c3c(c1)c1ccc(Oc4[c-]c5c(cc4)C(C)(C)c4ccccc4N5c4ccccn4)[c-]c1n3-c1ncccc1C2(C)C.CC(C)(C)c1cc2c3c(c1)c1cccnc1n3-c1[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n4-c3ccccn3)ccc1C2(C)C.CC(C)(C)c1cc2c3c(c1)c1cccnc1n3-c1[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n4-c3ccccn3)ccc1C2(C)C.[Pd+2].[Pd+2].[Pt+2].[Pt+2].[Pt+2]
InChIInChI=1S/C47H37N5.2C44H38N4O.2C41H32N4O.2Pd.3Pt/c1-46(2,3)30-26-37-36-23-21-33(29-42(36)52-44(37)39(27-30)47(4,5)38-17-13-25-49-45(38)52)50(31-14-7-6-8-15-31)32-20-22-35-34-16-9-10-18-40(34)51(41(35)28-32)43-19-11-12-24-48-43;2*1-42(2,3)27-23-31-30-19-17-28(25-37(30)48-40(31)35(24-27)44(6,7)34-14-12-22-46-41(34)48)49-29-18-20-33-38(26-29)47(39-16-10-11-21-45-39)36-15-9-8-13-32(36)43(33,4)5;2*1-40(2,3)25-21-31-30-12-10-20-43-39(30)45-36-24-27(16-18-32(36)41(4,5)33(22-25)38(31)45)46-26-15-17-29-28-11-6-7-13-34(28)44(35(29)23-26)37-14-8-9-19-42-37;;;;;/h6-27H,1-5H3;2*8-24H,1-7H3;2*6-22H,1-5H3;;;;;/q5*-2;5*+2
InChIKeyJJQQWVMTBVQYTO-UHFFFAOYSA-N
MW3941.02 g/mol
LogP53.69
Rot. Bonds16

About CID 160693641

CID 160693641 (PubChem CID 160693641) has the molecular formula C217H177N21O4Pd2Pt3 and a molecular weight of 3941.02 g/mol.

Molecular Properties

Compound NameCID 160693641
PubChem CID160693641
Molecular FormulaC217H177N21O4Pd2Pt3
Molecular Weight3941.02 g/mol
Exact Mass3937.13
IUPAC Name—
SMILESCC(C)(C)c1cc2c3c(c1)c1ccc(N(c4[c-]c5c(cc4)c4ccccc4n5-c4ccccn4)c4ccccc4)[c-]c1n3-c1ncccc1C2(C)C.CC(C)(C)c1cc2c3c(c1)c1ccc(Oc4[c-]c5c(cc4)C(C)(C)c4ccccc4N5c4ccccn4)[c-]c1n3-c1ncccc1C2(C)C.CC(C)(C)c1cc2c3c(c1)c1ccc(Oc4[c-]c5c(cc4)C(C)(C)c4ccccc4N5c4ccccn4)[c-]c1n3-c1ncccc1C2(C)C.CC(C)(C)c1cc2c3c(c1)c1cccnc1n3-c1[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n4-c3ccccn3)ccc1C2(C)C.CC(C)(C)c1cc2c3c(c1)c1cccnc1n3-c1[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n4-c3ccccn3)ccc1C2(C)C.[Pd+2].[Pd+2].[Pt+2].[Pt+2].[Pt+2]
InChIInChI=1S/C47H37N5.2C44H38N4O.2C41H32N4O.2Pd.3Pt/c1-46(2,3)30-26-37-36-23-21-33(29-42(36)52-44(37)39(27-30)47(4,5)38-17-13-25-49-45(38)52)50(31-14-7-6-8-15-31)32-20-22-35-34-16-9-10-18-40(34)51(41(35)28-32)43-19-11-12-24-48-43;2*1-42(2,3)27-23-31-30-19-17-28(25-37(30)48-40(31)35(24-27)44(6,7)34-14-12-22-46-41(34)48)49-29-18-20-33-38(26-29)47(39-16-10-11-21-45-39)36-15-9-8-13-32(36)43(33,4)5;2*1-40(2,3)25-21-31-30-12-10-20-43-39(30)45-36-24-27(16-18-32(36)41(4,5)33(22-25)38(31)45)46-26-15-17-29-28-11-6-7-13-34(28)44(35(29)23-26)37-14-8-9-19-42-37;;;;;/h6-27H,1-5H3;2*8-24H,1-7H3;2*6-22H,1-5H3;;;;;/q5*-2;5*+2
InChIKeyJJQQWVMTBVQYTO-UHFFFAOYSA-N
XLogP53.69
TPSA214.98 Ų
H-Bond Donors
H-Bond Acceptors25
Rotatable Bonds16
Heavy Atoms247
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003941.02
LogP ≤ 553.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

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CID 140754930

Frequently Asked Questions

What is the IUPAC name of CID 160693641?
The IUPAC name of CID 160693641 (CID 160693641) is not available.
What is the SMILES notation for CID 160693641?
The canonical SMILES for CID 160693641 is CC(C)(C)c1cc2c3c(c1)c1ccc(N(c4[c-]c5c(cc4)c4ccccc4n5-c4ccccn4)c4ccccc4)[c-]c1n3-c1ncccc1C2(C)C.CC(C)(C)c1cc2c3c(c1)c1ccc(Oc4[c-]c5c(cc4)C(C)(C)c4ccccc4N5c4ccccn4)[c-]c1n3-c1ncccc1C2(C)C.CC(C)(C)c1cc2c3c(c1)c1ccc(Oc4[c-]c5c(cc4)C(C)(C)c4ccccc4N5c4ccccn4)[c-]c1n3-c1ncccc1C2(C)C.CC(C)(C)c1cc2c3c(c1)c1cccnc1n3-c1[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n4-c3ccccn3)ccc1C2(C)C.CC(C)(C)c1cc2c3c(c1)c1cccnc1n3-c1[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n4-c3ccccn3)ccc1C2(C)C.[Pd+2].[Pd+2].[Pt+2].[Pt+2].[Pt+2].
What is the InChIKey of CID 160693641?
The InChIKey is JJQQWVMTBVQYTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H37N5.2C44H38N4O.2C41H32N4O.2Pd.3Pt/c1-46(2,3)30-26-37-36-23-21-33(29-42(36)52-44(37)39(27-30)47(4,5)38-17-13-25-49-45(38)52)50(31-14-7-6-8-15-31)32-20-22-35-34-16-9-10-18-40(34)51(41(35)28-32)43-19-11-12-24-48-43;2*1-42(2,3)27-23-31-30-19-17-28(25-37(30)48-40(31)35(24-27)44(6,7)34-14-12-22-46-41(34)48)49-29-18-20-33-38(26-29)47(39-16-10-11-21-45-39)36-15-9-8-13-32(36)43(33,4)5;2*1-40(2,3)25-21-31-30-12-10-20-43-39(30)45-36-24-27(16-18-32(36)41(4,5)33(22-25)38(31)45)46-26-15-17-29-28-11-6-7-13-34(28)44(35(29)23-26)37-14-8-9-19-42-37;;;;;/h6-27H,1-5H3;2*8-24H,1-7H3;2*6-22H,1-5H3;;;;;/q5*-2;5*+2.
What are the key properties of CID 160693641?
CID 160693641 has a molecular weight of 3941.02 g/mol, XLogP of 53.69, 16 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160693641 is sourced from PubChem (CID 160693641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).