CID 174119654

C39H8B18N2 — CID 174119654

IUPAC—
SMILES[B]c1c([B])c([B])c(-c2cccc(-c3c4c([B])c([B])c([B])c([B])c4c(-n4c(-c5c([B])c([B])c([B])c([B])c5[B])nc5ccccc54)c4c([B])c([B])c([B])c([B])c34)c2)c([B])c1[B]
InChIInChI=1S/C39H8B18N2/c40-20-14(21(41)29(49)36(56)28(20)48)10-5-3-4-9(8-10)13-15-17(24(44)32(52)30(50)22(15)42)38(18-16(13)23(43)31(51)33(53)25(18)45)59-12-7-2-1-6-11(12)58-39(59)19-26(46)34(54)37(57)35(55)27(19)47/h1-8H
InChIKeyWAHJDXTXSCUFFS-UHFFFAOYSA-N
MW699.12 g/mol
LogP-11.38
Rot. Bonds4

About CID 174119654

CID 174119654 (PubChem CID 174119654) has the molecular formula C39H8B18N2 and a molecular weight of 699.12 g/mol.

Molecular Properties

Compound NameCID 174119654
PubChem CID174119654
Molecular FormulaC39H8B18N2
Molecular Weight699.12 g/mol
Exact Mass702.24
IUPAC Name—
SMILES[B]c1c([B])c([B])c(-c2cccc(-c3c4c([B])c([B])c([B])c([B])c4c(-n4c(-c5c([B])c([B])c([B])c([B])c5[B])nc5ccccc54)c4c([B])c([B])c([B])c([B])c34)c2)c([B])c1[B]
InChIInChI=1S/C39H8B18N2/c40-20-14(21(41)29(49)36(56)28(20)48)10-5-3-4-9(8-10)13-15-17(24(44)32(52)30(50)22(15)42)38(18-16(13)23(43)31(51)33(53)25(18)45)59-12-7-2-1-6-11(12)58-39(59)19-26(46)34(54)37(57)35(55)27(19)47/h1-8H
InChIKeyWAHJDXTXSCUFFS-UHFFFAOYSA-N
XLogP-11.38
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500699.12
LogP ≤ 5-11.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Related Compounds

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CID 174119072
CID 174119072
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CID 174119147
CID 174119147
CID 174118896
CID 174118896
CID 174120716
CID 174120716
CID 174120506
CID 174120506
CID 174119778
CID 174119778
CID 174119174
CID 174119174
CID 174118071
CID 174118071
CID 174117983
CID 174117983

Frequently Asked Questions

What is the IUPAC name of CID 174119654?
The IUPAC name of CID 174119654 (CID 174119654) is not available.
What is the SMILES notation for CID 174119654?
The canonical SMILES for CID 174119654 is [B]c1c([B])c([B])c(-c2cccc(-c3c4c([B])c([B])c([B])c([B])c4c(-n4c(-c5c([B])c([B])c([B])c([B])c5[B])nc5ccccc54)c4c([B])c([B])c([B])c([B])c34)c2)c([B])c1[B].
What is the InChIKey of CID 174119654?
The InChIKey is WAHJDXTXSCUFFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H8B18N2/c40-20-14(21(41)29(49)36(56)28(20)48)10-5-3-4-9(8-10)13-15-17(24(44)32(52)30(50)22(15)42)38(18-16(13)23(43)31(51)33(53)25(18)45)59-12-7-2-1-6-11(12)58-39(59)19-26(46)34(54)37(57)35(55)27(19)47/h1-8H.
What are the key properties of CID 174119654?
CID 174119654 has a molecular weight of 699.12 g/mol, XLogP of -11.38, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174119654 is sourced from PubChem (CID 174119654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).