CID 174028654

C46B28O — CID 174028654

IUPAC—
SMILES[B]c1c([B])c([B])c(-c2c([B])c(-c3c4c([B])c([B])c([B])c([B])c4c(-c4c([B])c([B])c5oc6c7c([B])c([B])c([B])c([B])c7c([B])c([B])c6c5c4[B])c4c([B])c([B])c([B])c([B])c34)c([B])c3c([B])c([B])c([B])c([B])c23)c([B])c1[B]
InChIInChI=1S/C46B28O/c47-17-7(12-27(57)40(70)43(73)41(71)28(12)58)8-11(26(56)38(68)37(67)24(8)54)18(48)9(17)1-3-5(22(52)35(65)33(63)20(3)50)2(6-4(1)21(51)34(64)36(66)23(6)53)10-19(49)15-16-31(61)25(55)13-14(32(62)42(72)39(69)29(13)59)45(16)75-46(15)44(74)30(10)60
InChIKeyURSDOCILZBWDLD-UHFFFAOYSA-N
MW871.24 g/mol
LogP-20.57
Rot. Bonds3

About CID 174028654

CID 174028654 (PubChem CID 174028654) has the molecular formula C46B28O and a molecular weight of 871.24 g/mol.

Molecular Properties

Compound NameCID 174028654
PubChem CID174028654
Molecular FormulaC46B28O
Molecular Weight871.24 g/mol
Exact Mass876.26
IUPAC Name—
SMILES[B]c1c([B])c([B])c(-c2c([B])c(-c3c4c([B])c([B])c([B])c([B])c4c(-c4c([B])c([B])c5oc6c7c([B])c([B])c([B])c([B])c7c([B])c([B])c6c5c4[B])c4c([B])c([B])c([B])c([B])c34)c([B])c3c([B])c([B])c([B])c([B])c23)c([B])c1[B]
InChIInChI=1S/C46B28O/c47-17-7(12-27(57)40(70)43(73)41(71)28(12)58)8-11(26(56)38(68)37(67)24(8)54)18(48)9(17)1-3-5(22(52)35(65)33(63)20(3)50)2(6-4(1)21(51)34(64)36(66)23(6)53)10-19(49)15-16-31(61)25(55)13-14(32(62)42(72)39(69)29(13)59)45(16)75-46(15)44(74)30(10)60
InChIKeyURSDOCILZBWDLD-UHFFFAOYSA-N
XLogP-20.57
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms75
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500871.24
LogP ≤ 5-20.57
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 174028654?
The IUPAC name of CID 174028654 (CID 174028654) is not available.
What is the SMILES notation for CID 174028654?
The canonical SMILES for CID 174028654 is [B]c1c([B])c([B])c(-c2c([B])c(-c3c4c([B])c([B])c([B])c([B])c4c(-c4c([B])c([B])c5oc6c7c([B])c([B])c([B])c([B])c7c([B])c([B])c6c5c4[B])c4c([B])c([B])c([B])c([B])c34)c([B])c3c([B])c([B])c([B])c([B])c23)c([B])c1[B].
What is the InChIKey of CID 174028654?
The InChIKey is URSDOCILZBWDLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46B28O/c47-17-7(12-27(57)40(70)43(73)41(71)28(12)58)8-11(26(56)38(68)37(67)24(8)54)18(48)9(17)1-3-5(22(52)35(65)33(63)20(3)50)2(6-4(1)21(51)34(64)36(66)23(6)53)10-19(49)15-16-31(61)25(55)13-14(32(62)42(72)39(69)29(13)59)45(16)75-46(15)44(74)30(10)60.
What are the key properties of CID 174028654?
CID 174028654 has a molecular weight of 871.24 g/mol, XLogP of -20.57, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174028654 is sourced from PubChem (CID 174028654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).