CID 88849597

C23H30BN2P+2 — CID 88849597

IUPAC—
SMILES[B][P+](C[n+]1ccn(-c2c(C)cc(C)cc2C)c1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C23H30BN2P/c1-18-14-19(2)22(20(3)15-18)26-13-12-25(16-26)17-27(24,23(4,5)6)21-10-8-7-9-11-21/h7-16H,17H2,1-6H3/q+2
InChIKeyIFQRZQHKNADGBY-UHFFFAOYSA-N
MW376.29 g/mol
LogP4.87
Rot. Bonds4

About CID 88849597

CID 88849597 (PubChem CID 88849597) has the molecular formula C23H30BN2P+2 and a molecular weight of 376.29 g/mol.

Molecular Properties

Compound NameCID 88849597
PubChem CID88849597
Molecular FormulaC23H30BN2P+2
Molecular Weight376.29 g/mol
Exact Mass376.22
IUPAC Name—
SMILES[B][P+](C[n+]1ccn(-c2c(C)cc(C)cc2C)c1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C23H30BN2P/c1-18-14-19(2)22(20(3)15-18)26-13-12-25(16-26)17-27(24,23(4,5)6)21-10-8-7-9-11-21/h7-16H,17H2,1-6H3/q+2
InChIKeyIFQRZQHKNADGBY-UHFFFAOYSA-N
XLogP4.87
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.29
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 88849597?
The IUPAC name of CID 88849597 (CID 88849597) is not available.
What is the SMILES notation for CID 88849597?
The canonical SMILES for CID 88849597 is [B][P+](C[n+]1ccn(-c2c(C)cc(C)cc2C)c1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of CID 88849597?
The InChIKey is IFQRZQHKNADGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30BN2P/c1-18-14-19(2)22(20(3)15-18)26-13-12-25(16-26)17-27(24,23(4,5)6)21-10-8-7-9-11-21/h7-16H,17H2,1-6H3/q+2.
What are the key properties of CID 88849597?
CID 88849597 has a molecular weight of 376.29 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88849597 is sourced from PubChem (CID 88849597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).