CID 90076854

C41H46BBrN2O — CID 90076854

IUPAC—
SMILES[B]c1cccc(C2(c3cccc(Br)n3)c3cc4c(cc3Oc3cc5c(cc32)C(C)(C)C(C)(C)C5(C)C)C(C)(C)C(C)(C)C4(C)C)n1
InChIInChI=1S/C41H46BBrN2O/c1-35(2)23-19-27-29(21-25(23)37(5,6)39(35,9)10)46-30-22-26-24(36(3,4)40(11,12)38(26,7)8)20-28(30)41(27,31-15-13-17-33(42)44-31)32-16-14-18-34(43)45-32/h13-22H,1-12H3
InChIKeyHWBRRYZDDCRVFL-UHFFFAOYSA-N
MW673.55 g/mol
LogP9.71
Rot. Bonds2

About CID 90076854

CID 90076854 (PubChem CID 90076854) has the molecular formula C41H46BBrN2O and a molecular weight of 673.55 g/mol.

Molecular Properties

Compound NameCID 90076854
PubChem CID90076854
Molecular FormulaC41H46BBrN2O
Molecular Weight673.55 g/mol
Exact Mass672.29
IUPAC Name—
SMILES[B]c1cccc(C2(c3cccc(Br)n3)c3cc4c(cc3Oc3cc5c(cc32)C(C)(C)C(C)(C)C5(C)C)C(C)(C)C(C)(C)C4(C)C)n1
InChIInChI=1S/C41H46BBrN2O/c1-35(2)23-19-27-29(21-25(23)37(5,6)39(35,9)10)46-30-22-26-24(36(3,4)40(11,12)38(26,7)8)20-28(30)41(27,31-15-13-17-33(42)44-31)32-16-14-18-34(43)45-32/h13-22H,1-12H3
InChIKeyHWBRRYZDDCRVFL-UHFFFAOYSA-N
XLogP9.71
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.55
LogP ≤ 59.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 90076854?
The IUPAC name of CID 90076854 (CID 90076854) is not available.
What is the SMILES notation for CID 90076854?
The canonical SMILES for CID 90076854 is [B]c1cccc(C2(c3cccc(Br)n3)c3cc4c(cc3Oc3cc5c(cc32)C(C)(C)C(C)(C)C5(C)C)C(C)(C)C(C)(C)C4(C)C)n1.
What is the InChIKey of CID 90076854?
The InChIKey is HWBRRYZDDCRVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46BBrN2O/c1-35(2)23-19-27-29(21-25(23)37(5,6)39(35,9)10)46-30-22-26-24(36(3,4)40(11,12)38(26,7)8)20-28(30)41(27,31-15-13-17-33(42)44-31)32-16-14-18-34(43)45-32/h13-22H,1-12H3.
What are the key properties of CID 90076854?
CID 90076854 has a molecular weight of 673.55 g/mol, XLogP of 9.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90076854 is sourced from PubChem (CID 90076854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).