CID 156623287

Name: CID 156623287 — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₄₇H₃₄BN₅OPt-2 — CID 156623287

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

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 Name	CID 156623287
PubChem CID	156623287
Molecular Formula	C₄₇H₃₄BN₅OPt-2
Molecular Weight	890.71 g/mol
Exact Mass	890.25
IUPAC Name	—
SMILES	Cc1cccc(C)c1N1B2c3ccccc3-c3cccnc3N2c2[c-]c(Oc3[c-]c4c(cc3)C(C)(C)c3cccc5c3n-4[c-][n+]5-c3ccccc3)ccc21.[Pt]
InChI	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;
InChIKey	SCPALQMLXPKTQR-UHFFFAOYSA-N
XLogP	9.41
TPSA	37.41 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	4
Heavy Atoms	55
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	890.71
LogP ≤ 5	9.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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'}

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).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

PubChem CID 156623287 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.

For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.