CID 174119246

C39H18B8N2 — CID 174119246

IUPAC—
SMILES[B]c1c([B])c([B])c2c(-c3ccc(-n4cnc5ccccc54)cc3)c3c([B])c([B])c([B])c([B])c3c(-c3ccc(-c4ccccc4)cc3)c2c1[B]
InChIInChI=1S/C39H18B8N2/c40-32-28-26(21-12-10-20(11-13-21)19-6-2-1-3-7-19)29-31(35(43)39(47)37(45)33(29)41)27(30(28)34(42)38(46)36(32)44)22-14-16-23(17-15-22)49-18-48-24-8-4-5-9-25(24)49/h1-18H
InChIKeyVDHOKZCOQRBQTO-UHFFFAOYSA-N
MW601.08 g/mol
LogP0.68
Rot. Bonds4

About CID 174119246

CID 174119246 (PubChem CID 174119246) has the molecular formula C39H18B8N2 and a molecular weight of 601.08 g/mol.

Molecular Properties

Compound NameCID 174119246
PubChem CID174119246
Molecular FormulaC39H18B8N2
Molecular Weight601.08 g/mol
Exact Mass602.22
IUPAC Name—
SMILES[B]c1c([B])c([B])c2c(-c3ccc(-n4cnc5ccccc54)cc3)c3c([B])c([B])c([B])c([B])c3c(-c3ccc(-c4ccccc4)cc3)c2c1[B]
InChIInChI=1S/C39H18B8N2/c40-32-28-26(21-12-10-20(11-13-21)19-6-2-1-3-7-19)29-31(35(43)39(47)37(45)33(29)41)27(30(28)34(42)38(46)36(32)44)22-14-16-23(17-15-22)49-18-48-24-8-4-5-9-25(24)49/h1-18H
InChIKeyVDHOKZCOQRBQTO-UHFFFAOYSA-N
XLogP0.68
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.08
LogP ≤ 50.68
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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Frequently Asked Questions

What is the IUPAC name of CID 174119246?
The IUPAC name of CID 174119246 (CID 174119246) is not available.
What is the SMILES notation for CID 174119246?
The canonical SMILES for CID 174119246 is [B]c1c([B])c([B])c2c(-c3ccc(-n4cnc5ccccc54)cc3)c3c([B])c([B])c([B])c([B])c3c(-c3ccc(-c4ccccc4)cc3)c2c1[B].
What is the InChIKey of CID 174119246?
The InChIKey is VDHOKZCOQRBQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H18B8N2/c40-32-28-26(21-12-10-20(11-13-21)19-6-2-1-3-7-19)29-31(35(43)39(47)37(45)33(29)41)27(30(28)34(42)38(46)36(32)44)22-14-16-23(17-15-22)49-18-48-24-8-4-5-9-25(24)49/h1-18H.
What are the key properties of CID 174119246?
CID 174119246 has a molecular weight of 601.08 g/mol, XLogP of 0.68, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174119246 is sourced from PubChem (CID 174119246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).