CID 174027174

C36HB21O — CID 174027174

IUPAC—
SMILES[B]c1c([B])c([B])c(-c2c3c([B])c([B])c([B])c([B])c3c(-c3c([B])c([B])c([B])c4oc5c([B])c6c([B])c([B])c([B])c([B])c6cc5c34)c3c([B])c([B])c([B])c([B])c23)c([B])c1[B]
InChIInChI=1S/C36HB21O/c37-14-2-1-3-4-8(16(39)32(55)34(57)36(4)58-35(3)23(46)5(2)15(38)25(48)24(14)47)6-9-11(19(42)28(51)26(49)17(9)40)7(12-10(6)18(41)27(50)29(52)20(12)43)13-21(44)30(53)33(56)31(54)22(13)45/h1H
InChIKeyLLBKAYQIVYQDNN-UHFFFAOYSA-N
MW676.46 g/mol
LogP-14.95
Rot. Bonds2

About CID 174027174

CID 174027174 (PubChem CID 174027174) has the molecular formula C36HB21O and a molecular weight of 676.46 g/mol.

Molecular Properties

Compound NameCID 174027174
PubChem CID174027174
Molecular FormulaC36HB21O
Molecular Weight676.46 g/mol
Exact Mass680.20
IUPAC Name—
SMILES[B]c1c([B])c([B])c(-c2c3c([B])c([B])c([B])c([B])c3c(-c3c([B])c([B])c([B])c4oc5c([B])c6c([B])c([B])c([B])c([B])c6cc5c34)c3c([B])c([B])c([B])c([B])c23)c([B])c1[B]
InChIInChI=1S/C36HB21O/c37-14-2-1-3-4-8(16(39)32(55)34(57)36(4)58-35(3)23(46)5(2)15(38)25(48)24(14)47)6-9-11(19(42)28(51)26(49)17(9)40)7(12-10(6)18(41)27(50)29(52)20(12)43)13-21(44)30(53)33(56)31(54)22(13)45/h1H
InChIKeyLLBKAYQIVYQDNN-UHFFFAOYSA-N
XLogP-14.95
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms58
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500676.46
LogP ≤ 5-14.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 174027174?
The IUPAC name of CID 174027174 (CID 174027174) is not available.
What is the SMILES notation for CID 174027174?
The canonical SMILES for CID 174027174 is [B]c1c([B])c([B])c(-c2c3c([B])c([B])c([B])c([B])c3c(-c3c([B])c([B])c([B])c4oc5c([B])c6c([B])c([B])c([B])c([B])c6cc5c34)c3c([B])c([B])c([B])c([B])c23)c([B])c1[B].
What is the InChIKey of CID 174027174?
The InChIKey is LLBKAYQIVYQDNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36HB21O/c37-14-2-1-3-4-8(16(39)32(55)34(57)36(4)58-35(3)23(46)5(2)15(38)25(48)24(14)47)6-9-11(19(42)28(51)26(49)17(9)40)7(12-10(6)18(41)27(50)29(52)20(12)43)13-21(44)30(53)33(56)31(54)22(13)45/h1H.
What are the key properties of CID 174027174?
CID 174027174 has a molecular weight of 676.46 g/mol, XLogP of -14.95, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174027174 is sourced from PubChem (CID 174027174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).