CID 154610681

C47H27N5OPt — CID 154610681

IUPAC—
SMILES[Pt+2].[c-]1c(Oc2[c-]c3c(cc2)c2ncccc2n2c(-c4ccccc4)cnc32)ccc2c1c1nccn1c1c(-c3ccccc3)c(-c3ccccc3)ccc21
InChIInChI=1S/C47H27N5O.Pt/c1-4-11-30(12-5-1)35-22-23-38-36-20-18-33(27-39(36)46-49-25-26-51(46)45(38)43(35)32-15-8-3-9-16-32)53-34-19-21-37-40(28-34)47-50-29-42(31-13-6-2-7-14-31)52(47)41-17-10-24-48-44(37)41;/h1-26,29H;/q-2;+2
InChIKeyUUAPQDKGTJFUAK-UHFFFAOYSA-N
MW872.85 g/mol
LogP11.38
Rot. Bonds5

About CID 154610681

CID 154610681 (PubChem CID 154610681) has the molecular formula C47H27N5OPt and a molecular weight of 872.85 g/mol.

Molecular Properties

Compound NameCID 154610681
PubChem CID154610681
Molecular FormulaC47H27N5OPt
Molecular Weight872.85 g/mol
Exact Mass872.19
IUPAC Name—
SMILES[Pt+2].[c-]1c(Oc2[c-]c3c(cc2)c2ncccc2n2c(-c4ccccc4)cnc32)ccc2c1c1nccn1c1c(-c3ccccc3)c(-c3ccccc3)ccc21
InChIInChI=1S/C47H27N5O.Pt/c1-4-11-30(12-5-1)35-22-23-38-36-20-18-33(27-39(36)46-49-25-26-51(46)45(38)43(35)32-15-8-3-9-16-32)53-34-19-21-37-40(28-34)47-50-29-42(31-13-6-2-7-14-31)52(47)41-17-10-24-48-44(37)41;/h1-26,29H;/q-2;+2
InChIKeyUUAPQDKGTJFUAK-UHFFFAOYSA-N
XLogP11.38
TPSA56.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500872.85
LogP ≤ 511.38
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

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CID 154610679
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CID 154610613
CID 154610613
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9-(5,7-diphenylimidazo[1,2-f]phenanthridin-11-yl)oxy-3-phenyl-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
CID 154610990
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Frequently Asked Questions

What is the IUPAC name of CID 154610681?
The IUPAC name of CID 154610681 (CID 154610681) is not available.
What is the SMILES notation for CID 154610681?
The canonical SMILES for CID 154610681 is [Pt+2].[c-]1c(Oc2[c-]c3c(cc2)c2ncccc2n2c(-c4ccccc4)cnc32)ccc2c1c1nccn1c1c(-c3ccccc3)c(-c3ccccc3)ccc21.
What is the InChIKey of CID 154610681?
The InChIKey is UUAPQDKGTJFUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H27N5O.Pt/c1-4-11-30(12-5-1)35-22-23-38-36-20-18-33(27-39(36)46-49-25-26-51(46)45(38)43(35)32-15-8-3-9-16-32)53-34-19-21-37-40(28-34)47-50-29-42(31-13-6-2-7-14-31)52(47)41-17-10-24-48-44(37)41;/h1-26,29H;/q-2;+2.
What are the key properties of CID 154610681?
CID 154610681 has a molecular weight of 872.85 g/mol, XLogP of 11.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 154610681 is sourced from PubChem (CID 154610681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).