CID 167400577

C26H36BN3+ — CID 167400577

IUPAC—
SMILESCc1cc(C)c(-c2n(C)cc[n+]2[B]c2c(C(C)C)cccc2C(C)C)c(N(C)C)c1
InChIInChI=1S/C26H36BN3/c1-17(2)21-11-10-12-22(18(3)4)25(21)27-30-14-13-29(9)26(30)24-20(6)15-19(5)16-23(24)28(7)8/h10-18H,1-9H3/q+1
InChIKeyKSTXXCOZRRIFNC-UHFFFAOYSA-N
MW401.41 g/mol
LogP4.70
Rot. Bonds6

About CID 167400577

CID 167400577 (PubChem CID 167400577) has the molecular formula C26H36BN3+ and a molecular weight of 401.41 g/mol.

Molecular Properties

Compound NameCID 167400577
PubChem CID167400577
Molecular FormulaC26H36BN3+
Molecular Weight401.41 g/mol
Exact Mass401.30
IUPAC Name—
SMILESCc1cc(C)c(-c2n(C)cc[n+]2[B]c2c(C(C)C)cccc2C(C)C)c(N(C)C)c1
InChIInChI=1S/C26H36BN3/c1-17(2)21-11-10-12-22(18(3)4)25(21)27-30-14-13-29(9)26(30)24-20(6)15-19(5)16-23(24)28(7)8/h10-18H,1-9H3/q+1
InChIKeyKSTXXCOZRRIFNC-UHFFFAOYSA-N
XLogP4.70
TPSA12.05 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 167400577?
The IUPAC name of CID 167400577 (CID 167400577) is not available.
What is the SMILES notation for CID 167400577?
The canonical SMILES for CID 167400577 is Cc1cc(C)c(-c2n(C)cc[n+]2[B]c2c(C(C)C)cccc2C(C)C)c(N(C)C)c1.
What is the InChIKey of CID 167400577?
The InChIKey is KSTXXCOZRRIFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36BN3/c1-17(2)21-11-10-12-22(18(3)4)25(21)27-30-14-13-29(9)26(30)24-20(6)15-19(5)16-23(24)28(7)8/h10-18H,1-9H3/q+1.
What are the key properties of CID 167400577?
CID 167400577 has a molecular weight of 401.41 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167400577 is sourced from PubChem (CID 167400577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).