CID 169292647

C46H28B2N8O4Pt2 — CID 169292647

IUPAC—
SMILESCn1ccnc1-c1[c-]c2c(cc1)Oc1c3c4c(c5c1B2c1[c-]c(-c2nccn2C)ccc1O5)Oc1ccc(-c2nccn2C)[c-]c1B4c1[c-]c(-c2nccn2C)ccc1O3.[Pt+2].[Pt+2]
InChIInChI=1S/C46H28B2N8O4.2Pt/c1-53-17-13-49-43(53)25-5-9-33-29(21-25)47-30-22-26(44-50-14-18-54(44)2)6-10-34(30)58-40-37(47)39(57-33)41-38-42(40)60-36-12-8-28(46-52-16-20-56(46)4)24-32(36)48(38)31-23-27(7-11-35(31)59-41)45-51-15-19-55(45)3;;/h5-20H,1-4H3;;/q-4;2*+2
InChIKeyKXKVECPJFVRNAH-UHFFFAOYSA-N
MW1168.56 g/mol
LogP3.94
Rot. Bonds4

About CID 169292647

CID 169292647 (PubChem CID 169292647) has the molecular formula C46H28B2N8O4Pt2 and a molecular weight of 1168.56 g/mol.

Molecular Properties

Compound NameCID 169292647
PubChem CID169292647
Molecular FormulaC46H28B2N8O4Pt2
Molecular Weight1168.56 g/mol
Exact Mass1168.17
IUPAC Name—
SMILESCn1ccnc1-c1[c-]c2c(cc1)Oc1c3c4c(c5c1B2c1[c-]c(-c2nccn2C)ccc1O5)Oc1ccc(-c2nccn2C)[c-]c1B4c1[c-]c(-c2nccn2C)ccc1O3.[Pt+2].[Pt+2]
InChIInChI=1S/C46H28B2N8O4.2Pt/c1-53-17-13-49-43(53)25-5-9-33-29(21-25)47-30-22-26(44-50-14-18-54(44)2)6-10-34(30)58-40-37(47)39(57-33)41-38-42(40)60-36-12-8-28(46-52-16-20-56(46)4)24-32(36)48(38)31-23-27(7-11-35(31)59-41)45-51-15-19-55(45)3;;/h5-20H,1-4H3;;/q-4;2*+2
InChIKeyKXKVECPJFVRNAH-UHFFFAOYSA-N
XLogP3.94
TPSA108.20 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001168.56
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 169292647?
The IUPAC name of CID 169292647 (CID 169292647) is not available.
What is the SMILES notation for CID 169292647?
The canonical SMILES for CID 169292647 is Cn1ccnc1-c1[c-]c2c(cc1)Oc1c3c4c(c5c1B2c1[c-]c(-c2nccn2C)ccc1O5)Oc1ccc(-c2nccn2C)[c-]c1B4c1[c-]c(-c2nccn2C)ccc1O3.[Pt+2].[Pt+2].
What is the InChIKey of CID 169292647?
The InChIKey is KXKVECPJFVRNAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28B2N8O4.2Pt/c1-53-17-13-49-43(53)25-5-9-33-29(21-25)47-30-22-26(44-50-14-18-54(44)2)6-10-34(30)58-40-37(47)39(57-33)41-38-42(40)60-36-12-8-28(46-52-16-20-56(46)4)24-32(36)48(38)31-23-27(7-11-35(31)59-41)45-51-15-19-55(45)3;;/h5-20H,1-4H3;;/q-4;2*+2.
What are the key properties of CID 169292647?
CID 169292647 has a molecular weight of 1168.56 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169292647 is sourced from PubChem (CID 169292647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).