CID 164704085

C46H29N5OPt — CID 164704085

IUPAC—
SMILESCC1(C)c2ccc(Oc3[c-]c4c(cc3)c3cccnc3n3c(-c5ccccc5)c(-c5ccccc5)nc43)[c-]c2-n2c3ncccc3c3cccc1c32.[Pt+2]
InChIInChI=1S/C46H29N5O.Pt/c1-46(2)37-23-21-31(27-39(37)50-42-33(16-9-19-38(42)46)35-18-11-24-47-43(35)50)52-30-20-22-32-34-17-10-25-48-44(34)51-41(29-14-7-4-8-15-29)40(28-12-5-3-6-13-28)49-45(51)36(32)26-30;/h3-25H,1-2H3;/q-2;+2
InChIKeyZZMSNYCNFOKKTM-UHFFFAOYSA-N
MW862.85 g/mol
LogP10.89
Rot. Bonds4

About CID 164704085

CID 164704085 (PubChem CID 164704085) has the molecular formula C46H29N5OPt and a molecular weight of 862.85 g/mol.

Molecular Properties

Compound NameCID 164704085
PubChem CID164704085
Molecular FormulaC46H29N5OPt
Molecular Weight862.85 g/mol
Exact Mass862.20
IUPAC Name—
SMILESCC1(C)c2ccc(Oc3[c-]c4c(cc3)c3cccnc3n3c(-c5ccccc5)c(-c5ccccc5)nc43)[c-]c2-n2c3ncccc3c3cccc1c32.[Pt+2]
InChIInChI=1S/C46H29N5O.Pt/c1-46(2)37-23-21-31(27-39(37)50-42-33(16-9-19-38(42)46)35-18-11-24-47-43(35)50)52-30-20-22-32-34-17-10-25-48-44(34)51-41(29-14-7-4-8-15-29)40(28-12-5-3-6-13-28)49-45(51)36(32)26-30;/h3-25H,1-2H3;/q-2;+2
InChIKeyZZMSNYCNFOKKTM-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 ≤ 500862.85
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 164704052
CID 164704052
CID 164703933
CID 164703933
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 164703888
CID 164703888
CID 163785599
CID 163785599
CID 164704066
CID 164704066
CID 164703846
CID 164703846
CID 164703969
CID 164703969
CID 163732158
CID 163732158
CID 164704100
CID 164704100
3-[3-(12H-imidazo[1,2-f]phenanthridin-12-id-11-yloxy)benzene-2-id-1-yl]-14,14-dimethyl-21-phenyl-3,5,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene;platinum(2+)
CID 162483158

Frequently Asked Questions

What is the IUPAC name of CID 164704085?
The IUPAC name of CID 164704085 (CID 164704085) is not available.
What is the SMILES notation for CID 164704085?
The canonical SMILES for CID 164704085 is CC1(C)c2ccc(Oc3[c-]c4c(cc3)c3cccnc3n3c(-c5ccccc5)c(-c5ccccc5)nc43)[c-]c2-n2c3ncccc3c3cccc1c32.[Pt+2].
What is the InChIKey of CID 164704085?
The InChIKey is ZZMSNYCNFOKKTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29N5O.Pt/c1-46(2)37-23-21-31(27-39(37)50-42-33(16-9-19-38(42)46)35-18-11-24-47-43(35)50)52-30-20-22-32-34-17-10-25-48-44(34)51-41(29-14-7-4-8-15-29)40(28-12-5-3-6-13-28)49-45(51)36(32)26-30;/h3-25H,1-2H3;/q-2;+2.
What are the key properties of CID 164704085?
CID 164704085 has a molecular weight of 862.85 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 164704085 is sourced from PubChem (CID 164704085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).