CID 174142699

C38B24O — CID 174142699

IUPAC—
SMILES[B]c1c([B])c([B])c(-c2c([B])c(-c3c4c([B])c([B])c([B])c([B])c4c(-c4c([B])c([B])c([B])c([B])c4[B])c4c([B])c([B])c([B])c([B])c34)c3c(oc4c([B])c([B])c([B])c([B])c43)c2[B])c([B])c1[B]
InChIInChI=1S/C38B24O/c39-13-7(8-12-22(48)32(58)35(61)36(62)38(12)63-37(8)23(49)10(13)11-20(46)30(56)34(60)31(57)21(11)47)1-3-5(16(42)26(52)24(50)14(3)40)2(6-4(1)15(41)25(51)27(53)17(6)43)9-18(44)28(54)33(59)29(55)19(9)45
InChIKeyWYWWDARRXGMVFT-UHFFFAOYSA-N
MW731.91 g/mol
LogP-18.06
Rot. Bonds3

About CID 174142699

CID 174142699 (PubChem CID 174142699) has the molecular formula C38B24O and a molecular weight of 731.91 g/mol.

Molecular Properties

Compound NameCID 174142699
PubChem CID174142699
Molecular FormulaC38B24O
Molecular Weight731.91 g/mol
Exact Mass736.22
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])c([B])c([B])c4[B])c4c([B])c([B])c([B])c([B])c34)c3c(oc4c([B])c([B])c([B])c([B])c43)c2[B])c([B])c1[B]
InChIInChI=1S/C38B24O/c39-13-7(8-12-22(48)32(58)35(61)36(62)38(12)63-37(8)23(49)10(13)11-20(46)30(56)34(60)31(57)21(11)47)1-3-5(16(42)26(52)24(50)14(3)40)2(6-4(1)15(41)25(51)27(53)17(6)43)9-18(44)28(54)33(59)29(55)19(9)45
InChIKeyWYWWDARRXGMVFT-UHFFFAOYSA-N
XLogP-18.06
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms63
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500731.91
LogP ≤ 5-18.06
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 174142699?
The IUPAC name of CID 174142699 (CID 174142699) is not available.
What is the SMILES notation for CID 174142699?
The canonical SMILES for CID 174142699 is [B]c1c([B])c([B])c(-c2c([B])c(-c3c4c([B])c([B])c([B])c([B])c4c(-c4c([B])c([B])c([B])c([B])c4[B])c4c([B])c([B])c([B])c([B])c34)c3c(oc4c([B])c([B])c([B])c([B])c43)c2[B])c([B])c1[B].
What is the InChIKey of CID 174142699?
The InChIKey is WYWWDARRXGMVFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38B24O/c39-13-7(8-12-22(48)32(58)35(61)36(62)38(12)63-37(8)23(49)10(13)11-20(46)30(56)34(60)31(57)21(11)47)1-3-5(16(42)26(52)24(50)14(3)40)2(6-4(1)15(41)25(51)27(53)17(6)43)9-18(44)28(54)33(59)29(55)19(9)45.
What are the key properties of CID 174142699?
CID 174142699 has a molecular weight of 731.91 g/mol, XLogP of -18.06, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174142699 is sourced from PubChem (CID 174142699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).