CID 156623287

C47H34BN5OPt-2 — CID 156623287

IUPAC—
SMILESCc1cccc(C)c1N1B2c3ccccc3-c3cccnc3N2c2[c-]c(Oc3[c-]c4c(cc3)C(C)(C)c3cccc5c3n-4[c-][n+]5-c3ccccc3)ccc21.[Pt]
InChIInChI=1S/C47H34BN5O.Pt/c1-30-13-10-14-31(2)44(30)52-40-25-23-34(28-43(40)53-46-36(18-12-26-49-46)35-17-8-9-20-39(35)48(52)53)54-33-22-24-37-42(27-33)51-29-50(32-15-6-5-7-16-32)41-21-11-19-38(45(41)51)47(37,3)4;/h5-26H,1-4H3;/q-2;
InChIKeySCPALQMLXPKTQR-UHFFFAOYSA-N
MW890.71 g/mol
LogP9.41
Rot. Bonds4

About CID 156623287

CID 156623287 (PubChem CID 156623287) has the molecular formula C47H34BN5OPt-2 and a molecular weight of 890.71 g/mol.

Molecular Properties

Compound NameCID 156623287
PubChem CID156623287
Molecular FormulaC47H34BN5OPt-2
Molecular Weight890.71 g/mol
Exact Mass890.25
IUPAC Name—
SMILESCc1cccc(C)c1N1B2c3ccccc3-c3cccnc3N2c2[c-]c(Oc3[c-]c4c(cc3)C(C)(C)c3cccc5c3n-4[c-][n+]5-c3ccccc3)ccc21.[Pt]
InChIInChI=1S/C47H34BN5O.Pt/c1-30-13-10-14-31(2)44(30)52-40-25-23-34(28-43(40)53-46-36(18-12-26-49-46)35-17-8-9-20-39(35)48(52)53)54-33-22-24-37-42(27-33)51-29-50(32-15-6-5-7-16-32)41-21-11-19-38(45(41)51)47(37,3)4;/h5-26H,1-4H3;/q-2;
InChIKeySCPALQMLXPKTQR-UHFFFAOYSA-N
XLogP9.41
TPSA37.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500890.71
LogP ≤ 59.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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CID 156622945
CID 155616496
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CID 156622995
CID 156622911
CID 156622911
CID 164729055
CID 164729055
CID 157337480
CID 157337480
CID 157143042
CID 157143042
CID 164729178
CID 164729178
CID 156622920
CID 156622920
CID 165374860
CID 165374860
CID 161150867
CID 161150867
CID 156623106
CID 156623106

Frequently Asked Questions

What is the IUPAC name of CID 156623287?
The IUPAC name of CID 156623287 (CID 156623287) is not available.
What is the SMILES notation for CID 156623287?
The canonical SMILES for CID 156623287 is Cc1cccc(C)c1N1B2c3ccccc3-c3cccnc3N2c2[c-]c(Oc3[c-]c4c(cc3)C(C)(C)c3cccc5c3n-4[c-][n+]5-c3ccccc3)ccc21.[Pt].
What is the InChIKey of CID 156623287?
The InChIKey is SCPALQMLXPKTQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H34BN5O.Pt/c1-30-13-10-14-31(2)44(30)52-40-25-23-34(28-43(40)53-46-36(18-12-26-49-46)35-17-8-9-20-39(35)48(52)53)54-33-22-24-37-42(27-33)51-29-50(32-15-6-5-7-16-32)41-21-11-19-38(45(41)51)47(37,3)4;/h5-26H,1-4H3;/q-2;.
What are the key properties of CID 156623287?
CID 156623287 has a molecular weight of 890.71 g/mol, XLogP of 9.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156623287 is sourced from PubChem (CID 156623287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).