CID 164704052

C46H29N5OPd — CID 164704052

IUPAC—
SMILESCC1(C)c2ccc(Oc3[c-]c4c(cc3)c3ncccc3n3c(-c5ccccc5)c(-c5ccccc5)nc43)[c-]c2-n2c3ncccc3c3cccc1c32.[Pd+2]
InChIInChI=1S/C46H29N5O.Pd/c1-46(2)36-23-21-31(27-39(36)51-43-33(16-9-18-37(43)46)34-17-10-25-48-44(34)51)52-30-20-22-32-35(26-30)45-49-40(28-12-5-3-6-13-28)42(29-14-7-4-8-15-29)50(45)38-19-11-24-47-41(32)38;/h3-25H,1-2H3;/q-2;+2
InChIKeyRUGHUDLOUICMTF-UHFFFAOYSA-N
MW774.19 g/mol
LogP10.89
Rot. Bonds4

About CID 164704052

CID 164704052 (PubChem CID 164704052) has the molecular formula C46H29N5OPd and a molecular weight of 774.19 g/mol.

Molecular Properties

Compound NameCID 164704052
PubChem CID164704052
Molecular FormulaC46H29N5OPd
Molecular Weight774.19 g/mol
Exact Mass773.14
IUPAC Name—
SMILESCC1(C)c2ccc(Oc3[c-]c4c(cc3)c3ncccc3n3c(-c5ccccc5)c(-c5ccccc5)nc43)[c-]c2-n2c3ncccc3c3cccc1c32.[Pd+2]
InChIInChI=1S/C46H29N5O.Pd/c1-46(2)36-23-21-31(27-39(36)51-43-33(16-9-18-37(43)46)34-17-10-25-48-44(34)51)52-30-20-22-32-35(26-30)45-49-40(28-12-5-3-6-13-28)42(29-14-7-4-8-15-29)50(45)38-19-11-24-47-41(32)38;/h3-25H,1-2H3;/q-2;+2
InChIKeyRUGHUDLOUICMTF-UHFFFAOYSA-N
XLogP10.89
TPSA57.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.19
LogP ≤ 510.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 164704085
CID 164704085
CID 164703933
CID 164703933
CID 164704100
CID 164704100
CID 164703846
CID 164703846
CID 164704152
CID 164704152
CID 164703969
CID 164703969
11-(12H-imidazo[1,2-f]phenanthridin-12-id-11-yloxy)-2,3-diphenyl-12H-imidazo[1,2-f]phenanthridin-12-ide;platinum(2+)
CID 164703973
CID 164704066
CID 164704066
CID 163732158
CID 163732158
3,4-diphenyl-9-(3-pyrido[2,3-b]indol-9-ylphenoxy)-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
CID 163485518
CID 164703888
CID 164703888
CID 154610679
CID 154610679

Frequently Asked Questions

What is the IUPAC name of CID 164704052?
The IUPAC name of CID 164704052 (CID 164704052) is not available.
What is the SMILES notation for CID 164704052?
The canonical SMILES for CID 164704052 is CC1(C)c2ccc(Oc3[c-]c4c(cc3)c3ncccc3n3c(-c5ccccc5)c(-c5ccccc5)nc43)[c-]c2-n2c3ncccc3c3cccc1c32.[Pd+2].
What is the InChIKey of CID 164704052?
The InChIKey is RUGHUDLOUICMTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29N5O.Pd/c1-46(2)36-23-21-31(27-39(36)51-43-33(16-9-18-37(43)46)34-17-10-25-48-44(34)51)52-30-20-22-32-35(26-30)45-49-40(28-12-5-3-6-13-28)42(29-14-7-4-8-15-29)50(45)38-19-11-24-47-41(32)38;/h3-25H,1-2H3;/q-2;+2.
What are the key properties of CID 164704052?
CID 164704052 has a molecular weight of 774.19 g/mol, XLogP of 10.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164704052 is sourced from PubChem (CID 164704052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).