CID 162234672

C232H165N21O5Pd3Pt2 — CID 162234672

IUPAC—
SMILESCC(C)c1cccc(C(C)C)c1-c1ccc2c3ccc(Oc4[c-]c5c(cc4)c4ccccc4n5-c4cc(C(C)(C)C)ccn4)[c-]c3c3nccn3c2c1.CC(C)c1cccc(C(C)C)c1-c1ccc2c3ccc(Oc4[c-]c5c(cc4)c4ccccc4n5-c4ccccn4)[c-]c3c3nccn3c2c1.Cc1cc(C)c(-c2ccc3c(c2)c2ccc(Oc4[c-]c5c(cc4)c4ccccc4n4c6ccccc6nc54)[c-]c2c2nc4ccccc4n32)c(C)c1.Cc1cc(C)c(-c2ccc3c4ccc(Oc5[c-]c6c(cc5)c5ccccc5n5c7ccccc7nc65)[c-]c4c4nc5ccccc5n4c3c2)c(C)c1.Cc1cc(C)c(-c2ccc3c4ccc(Oc5[c-]c6c(cc5)c5cccnc5n5c7ccccc7nc65)[c-]c4c4nc5ccccc5n4c3c2)c(C)c1.[Pd+2].[Pd+2].[Pd+2].[Pt+2].[Pt+2]
InChIInChI=1S/C48H42N4O.2C47H30N4O.C46H29N5O.C44H34N4O.3Pd.2Pt/c1-29(2)35-12-10-13-36(30(3)4)46(35)31-15-18-39-37-19-16-33(27-41(37)47-50-23-24-51(47)43(39)25-31)53-34-17-20-40-38-11-8-9-14-42(38)52(44(40)28-34)45-26-32(21-22-49-45)48(5,6)7;1-27-22-28(2)45(29(3)23-27)30-16-21-42-36(24-30)34-20-18-32(26-38(34)47-49-40-12-6-9-15-44(40)51(42)47)52-31-17-19-33-35-10-4-7-13-41(35)50-43-14-8-5-11-39(43)48-46(50)37(33)25-31;1-27-22-28(2)45(29(3)23-27)30-16-19-36-34-21-18-32(26-38(34)47-49-40-12-6-9-15-43(40)51(47)44(36)24-30)52-31-17-20-33-35-10-4-7-13-41(35)50-42-14-8-5-11-39(42)48-46(50)37(33)25-31;1-26-21-27(2)43(28(3)22-26)29-14-17-34-32-18-15-30(24-36(32)45-48-38-10-4-6-12-40(38)50(45)42(34)23-29)52-31-16-19-33-35-9-8-20-47-44(35)51-41-13-7-5-11-39(41)49-46(51)37(33)25-31;1-27(2)32-11-9-12-33(28(3)4)43(32)29-15-18-36-34-19-16-30(25-38(34)44-46-22-23-47(44)40(36)24-29)49-31-17-20-37-35-10-5-6-13-39(35)48(41(37)26-31)42-14-7-8-21-45-42;;;;;/h8-26,29-30H,1-7H3;2*4-24H,1-3H3;4-23H,1-3H3;5-24,27-28H,1-4H3;;;;;/q5*-2;5*+2
InChIKeyONZPGTJEYHMAQD-UHFFFAOYSA-N
MW4036.43 g/mol
LogP59.22
Rot. Bonds21

About CID 162234672

CID 162234672 (PubChem CID 162234672) has the molecular formula C232H165N21O5Pd3Pt2 and a molecular weight of 4036.43 g/mol.

Molecular Properties

Compound NameCID 162234672
PubChem CID162234672
Molecular FormulaC232H165N21O5Pd3Pt2
Molecular Weight4036.43 g/mol
Exact Mass4031.97
IUPAC Name—
SMILESCC(C)c1cccc(C(C)C)c1-c1ccc2c3ccc(Oc4[c-]c5c(cc4)c4ccccc4n5-c4cc(C(C)(C)C)ccn4)[c-]c3c3nccn3c2c1.CC(C)c1cccc(C(C)C)c1-c1ccc2c3ccc(Oc4[c-]c5c(cc4)c4ccccc4n5-c4ccccn4)[c-]c3c3nccn3c2c1.Cc1cc(C)c(-c2ccc3c(c2)c2ccc(Oc4[c-]c5c(cc4)c4ccccc4n4c6ccccc6nc54)[c-]c2c2nc4ccccc4n32)c(C)c1.Cc1cc(C)c(-c2ccc3c4ccc(Oc5[c-]c6c(cc5)c5ccccc5n5c7ccccc7nc65)[c-]c4c4nc5ccccc5n4c3c2)c(C)c1.Cc1cc(C)c(-c2ccc3c4ccc(Oc5[c-]c6c(cc5)c5cccnc5n5c7ccccc7nc65)[c-]c4c4nc5ccccc5n4c3c2)c(C)c1.[Pd+2].[Pd+2].[Pd+2].[Pt+2].[Pt+2]
InChIInChI=1S/C48H42N4O.2C47H30N4O.C46H29N5O.C44H34N4O.3Pd.2Pt/c1-29(2)35-12-10-13-36(30(3)4)46(35)31-15-18-39-37-19-16-33(27-41(37)47-50-23-24-51(47)43(39)25-31)53-34-17-20-40-38-11-8-9-14-42(38)52(44(40)28-34)45-26-32(21-22-49-45)48(5,6)7;1-27-22-28(2)45(29(3)23-27)30-16-21-42-36(24-30)34-20-18-32(26-38(34)47-49-40-12-6-9-15-44(40)51(42)47)52-31-17-19-33-35-10-4-7-13-41(35)50-43-14-8-5-11-39(43)48-46(50)37(33)25-31;1-27-22-28(2)45(29(3)23-27)30-16-19-36-34-21-18-32(26-38(34)47-49-40-12-6-9-15-43(40)51(47)44(36)24-30)52-31-17-20-33-35-10-4-7-13-41(35)50-42-14-8-5-11-39(42)48-46(50)37(33)25-31;1-26-21-27(2)43(28(3)22-26)29-14-17-34-32-18-15-30(24-36(32)45-48-38-10-4-6-12-40(38)50(45)42(34)23-29)52-31-16-19-33-35-9-8-20-47-44(35)51-41-13-7-5-11-39(41)49-46(51)37(33)25-31;1-27(2)32-11-9-12-33(28(3)4)43(32)29-15-18-36-34-19-16-30(25-38(34)44-46-22-23-47(44)40(36)24-29)49-31-17-20-37-35-10-5-6-13-39(35)48(41(37)26-31)42-14-7-8-21-45-42;;;;;/h8-26,29-30H,1-7H3;2*4-24H,1-3H3;4-23H,1-3H3;5-24,27-28H,1-4H3;;;;;/q5*-2;5*+2
InChIKeyONZPGTJEYHMAQD-UHFFFAOYSA-N
XLogP59.22
TPSA233.08 Ų
H-Bond Donors
H-Bond Acceptors26
Rotatable Bonds21
Heavy Atoms263
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004036.43
LogP ≤ 559.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1026

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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Related Compounds

CID 154611166
CID 154611166
7-(2,6-dimethylphenyl)-11-[(9-pyridin-2-yl-1H-carbazol-1-id-2-yl)oxy]-12H-imidazo[1,2-f]phenanthridin-12-ide;platinum(2+)
CID 154610827
CID 154610624
CID 154610624
5,7-bis(2,6-dimethylphenyl)-11-[(9-pyridin-2-yl-1H-carbazol-1-id-2-yl)oxy]-12H-imidazo[1,2-f]phenanthridin-12-ide;platinum(2+)
CID 154611608
CID 154610967
CID 154610967
CID 154610691
CID 154610691
CID 154611572
CID 154611572
CID 164704232
CID 164704232
5-tert-butyl-11-[(9-pyridin-2-yl-1H-carbazol-1-id-2-yl)oxy]-12H-imidazo[1,2-f]phenanthridin-12-ide;platinum(2+)
CID 154610586
CID 154611454
CID 154611454
CID 168811460
CID 168811460
CID 170672584
CID 170672584

Frequently Asked Questions

What is the IUPAC name of CID 162234672?
The IUPAC name of CID 162234672 (CID 162234672) is not available.
What is the SMILES notation for CID 162234672?
The canonical SMILES for CID 162234672 is CC(C)c1cccc(C(C)C)c1-c1ccc2c3ccc(Oc4[c-]c5c(cc4)c4ccccc4n5-c4cc(C(C)(C)C)ccn4)[c-]c3c3nccn3c2c1.CC(C)c1cccc(C(C)C)c1-c1ccc2c3ccc(Oc4[c-]c5c(cc4)c4ccccc4n5-c4ccccn4)[c-]c3c3nccn3c2c1.Cc1cc(C)c(-c2ccc3c(c2)c2ccc(Oc4[c-]c5c(cc4)c4ccccc4n4c6ccccc6nc54)[c-]c2c2nc4ccccc4n32)c(C)c1.Cc1cc(C)c(-c2ccc3c4ccc(Oc5[c-]c6c(cc5)c5ccccc5n5c7ccccc7nc65)[c-]c4c4nc5ccccc5n4c3c2)c(C)c1.Cc1cc(C)c(-c2ccc3c4ccc(Oc5[c-]c6c(cc5)c5cccnc5n5c7ccccc7nc65)[c-]c4c4nc5ccccc5n4c3c2)c(C)c1.[Pd+2].[Pd+2].[Pd+2].[Pt+2].[Pt+2].
What is the InChIKey of CID 162234672?
The InChIKey is ONZPGTJEYHMAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H42N4O.2C47H30N4O.C46H29N5O.C44H34N4O.3Pd.2Pt/c1-29(2)35-12-10-13-36(30(3)4)46(35)31-15-18-39-37-19-16-33(27-41(37)47-50-23-24-51(47)43(39)25-31)53-34-17-20-40-38-11-8-9-14-42(38)52(44(40)28-34)45-26-32(21-22-49-45)48(5,6)7;1-27-22-28(2)45(29(3)23-27)30-16-21-42-36(24-30)34-20-18-32(26-38(34)47-49-40-12-6-9-15-44(40)51(42)47)52-31-17-19-33-35-10-4-7-13-41(35)50-43-14-8-5-11-39(43)48-46(50)37(33)25-31;1-27-22-28(2)45(29(3)23-27)30-16-19-36-34-21-18-32(26-38(34)47-49-40-12-6-9-15-43(40)51(47)44(36)24-30)52-31-17-20-33-35-10-4-7-13-41(35)50-42-14-8-5-11-39(42)48-46(50)37(33)25-31;1-26-21-27(2)43(28(3)22-26)29-14-17-34-32-18-15-30(24-36(32)45-48-38-10-4-6-12-40(38)50(45)42(34)23-29)52-31-16-19-33-35-9-8-20-47-44(35)51-41-13-7-5-11-39(41)49-46(51)37(33)25-31;1-27(2)32-11-9-12-33(28(3)4)43(32)29-15-18-36-34-19-16-30(25-38(34)44-46-22-23-47(44)40(36)24-29)49-31-17-20-37-35-10-5-6-13-39(35)48(41(37)26-31)42-14-7-8-21-45-42;;;;;/h8-26,29-30H,1-7H3;2*4-24H,1-3H3;4-23H,1-3H3;5-24,27-28H,1-4H3;;;;;/q5*-2;5*+2.
What are the key properties of CID 162234672?
CID 162234672 has a molecular weight of 4036.43 g/mol, XLogP of 59.22, 21 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162234672 is sourced from PubChem (CID 162234672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).