CID 164704100

C47H31N5OPd — CID 164704100

IUPAC—
SMILESCC(C)(C)c1ccnc2c1c1cccc3c4ccc(Oc5[c-]c6c(cc5)c5ncccc5n5c(-c7ccccc7)c(-c7ccccc7)nc65)[c-]c4n2c31.[Pd+2]
InChIInChI=1S/C47H31N5O.Pd/c1-47(2,3)37-23-25-49-46-40(37)35-17-10-16-34-32-21-19-31(27-39(32)52(46)44(34)35)53-30-20-22-33-36(26-30)45-50-41(28-12-6-4-7-13-28)43(29-14-8-5-9-15-29)51(45)38-18-11-24-48-42(33)38;/h4-25H,1-3H3;/q-2;+2
InChIKeyOHAQIGGGWGPFKB-UHFFFAOYSA-N
MW788.22 g/mol
LogP11.60
Rot. Bonds4

About CID 164704100

CID 164704100 (PubChem CID 164704100) has the molecular formula C47H31N5OPd and a molecular weight of 788.22 g/mol.

Molecular Properties

Compound NameCID 164704100
PubChem CID164704100
Molecular FormulaC47H31N5OPd
Molecular Weight788.22 g/mol
Exact Mass787.16
IUPAC Name—
SMILESCC(C)(C)c1ccnc2c1c1cccc3c4ccc(Oc5[c-]c6c(cc5)c5ncccc5n5c(-c7ccccc7)c(-c7ccccc7)nc65)[c-]c4n2c31.[Pd+2]
InChIInChI=1S/C47H31N5O.Pd/c1-47(2,3)37-23-25-49-46-40(37)35-17-10-16-34-32-21-19-31(27-39(32)52(46)44(34)35)53-30-20-22-33-36(26-30)45-50-41(28-12-6-4-7-13-28)43(29-14-8-5-9-15-29)51(45)38-18-11-24-48-42(33)38;/h4-25H,1-3H3;/q-2;+2
InChIKeyOHAQIGGGWGPFKB-UHFFFAOYSA-N
XLogP11.60
TPSA56.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.22
LogP ≤ 511.60
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 164703969
CID 164703969
CID 164704052
CID 164704052
6-tert-butyl-16-(2,3-diphenylimidazo[1,2-f]phenanthridin-11-yl)oxy-1,3-diazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13(18),14,16-nonaene
CID 163966434
CID 164703846
CID 164703846
CID 164704152
CID 164704152
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 154610967
CID 154610967
CID 163785599
CID 163785599
CID 164704085
CID 164704085
CID 154610679
CID 154610679
CID 163732158
CID 163732158
CID 164704242
CID 164704242

Frequently Asked Questions

What is the IUPAC name of CID 164704100?
The IUPAC name of CID 164704100 (CID 164704100) is not available.
What is the SMILES notation for CID 164704100?
The canonical SMILES for CID 164704100 is CC(C)(C)c1ccnc2c1c1cccc3c4ccc(Oc5[c-]c6c(cc5)c5ncccc5n5c(-c7ccccc7)c(-c7ccccc7)nc65)[c-]c4n2c31.[Pd+2].
What is the InChIKey of CID 164704100?
The InChIKey is OHAQIGGGWGPFKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H31N5O.Pd/c1-47(2,3)37-23-25-49-46-40(37)35-17-10-16-34-32-21-19-31(27-39(32)52(46)44(34)35)53-30-20-22-33-36(26-30)45-50-41(28-12-6-4-7-13-28)43(29-14-8-5-9-15-29)51(45)38-18-11-24-48-42(33)38;/h4-25H,1-3H3;/q-2;+2.
What are the key properties of CID 164704100?
CID 164704100 has a molecular weight of 788.22 g/mol, XLogP of 11.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164704100 is sourced from PubChem (CID 164704100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).