CID 156622911

C41H33BN4O2 — CID 156622911

IUPAC—
SMILESCc1cccc(C)c1B1Oc2cccnc2N1c1cccc(Oc2ccc3c(c2)-n2[c-][n+](-c4ccccc4)c4cccc(c42)C3(C)C)c1
InChIInChI=1S/C41H33BN4O2/c1-27-12-8-13-28(2)38(27)42-46(40-37(48-42)20-11-23-43-40)30-16-9-17-31(24-30)47-32-21-22-33-36(25-32)45-26-44(29-14-6-5-7-15-29)35-19-10-18-34(39(35)45)41(33,3)4/h5-25H,1-4H3
InChIKeyMZLBEUOPRSYSGK-UHFFFAOYSA-N
MW624.55 g/mol
LogP8.08
Rot. Bonds5

About CID 156622911

CID 156622911 (PubChem CID 156622911) has the molecular formula C41H33BN4O2 and a molecular weight of 624.55 g/mol.

Molecular Properties

Compound NameCID 156622911
PubChem CID156622911
Molecular FormulaC41H33BN4O2
Molecular Weight624.55 g/mol
Exact Mass624.27
IUPAC Name—
SMILESCc1cccc(C)c1B1Oc2cccnc2N1c1cccc(Oc2ccc3c(c2)-n2[c-][n+](-c4ccccc4)c4cccc(c42)C3(C)C)c1
InChIInChI=1S/C41H33BN4O2/c1-27-12-8-13-28(2)38(27)42-46(40-37(48-42)20-11-23-43-40)30-16-9-17-31(24-30)47-32-21-22-33-36(25-32)45-26-44(29-14-6-5-7-15-29)35-19-10-18-34(39(35)45)41(33,3)4/h5-25H,1-4H3
InChIKeyMZLBEUOPRSYSGK-UHFFFAOYSA-N
XLogP8.08
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.55
LogP ≤ 58.08
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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Frequently Asked Questions

What is the IUPAC name of CID 156622911?
The IUPAC name of CID 156622911 (CID 156622911) is not available.
What is the SMILES notation for CID 156622911?
The canonical SMILES for CID 156622911 is Cc1cccc(C)c1B1Oc2cccnc2N1c1cccc(Oc2ccc3c(c2)-n2[c-][n+](-c4ccccc4)c4cccc(c42)C3(C)C)c1.
What is the InChIKey of CID 156622911?
The InChIKey is MZLBEUOPRSYSGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H33BN4O2/c1-27-12-8-13-28(2)38(27)42-46(40-37(48-42)20-11-23-43-40)30-16-9-17-31(24-30)47-32-21-22-33-36(25-32)45-26-44(29-14-6-5-7-15-29)35-19-10-18-34(39(35)45)41(33,3)4/h5-25H,1-4H3.
What are the key properties of CID 156622911?
CID 156622911 has a molecular weight of 624.55 g/mol, XLogP of 8.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156622911 is sourced from PubChem (CID 156622911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).