CID 156673457

C86H56B2FN10O2+2 — CID 156673457

IUPAC—
SMILES[C-]#[N+]/C(=C(/C#N)c1ccc(N(c2ccc(-c3ccc4[n+](c3)B(F)n3c(c5cccc6cccc3c65)=N4)cc2)c2ccc(-c3ccccc3OC)cc2)cc1)c1ccc(N(c2ccc(-c3ccc4[n+](c3)[B]n3c(c5cccc6cccc3c65)=N4)cc2)c2ccc(-c3ccccc3OC)cc2)cc1
InChIInChI=1S/C86H56B2FN10O2/c1-91-84(62-34-48-70(49-35-62)97(68-44-30-58(31-45-68)72-17-5-7-23-79(72)101-3)65-38-24-55(25-39-65)63-36-50-80-92-85-73-18-8-12-60-14-10-20-76(82(60)73)98(85)87-94(80)53-63)75(52-90)59-32-46-69(47-33-59)96(67-42-28-57(29-43-67)71-16-4-6-22-78(71)100-2)66-40-26-56(27-41-66)64-37-51-81-93-86-74-19-9-13-61-15-11-21-77(83(61)74)99(86)88(89)95(81)54-64/h4-51,53-54H,2-3H3/q+2/b84-75-
InChIKeySEQONFRJKRITBW-FBWBXCBQSA-N
MW1302.08 g/mol
LogP18.66
Rot. Bonds14

About CID 156673457

CID 156673457 (PubChem CID 156673457) has the molecular formula C86H56B2FN10O2+2 and a molecular weight of 1302.08 g/mol.

Molecular Properties

Compound NameCID 156673457
PubChem CID156673457
Molecular FormulaC86H56B2FN10O2+2
Molecular Weight1302.08 g/mol
Exact Mass1301.47
IUPAC Name—
SMILES[C-]#[N+]/C(=C(/C#N)c1ccc(N(c2ccc(-c3ccc4[n+](c3)B(F)n3c(c5cccc6cccc3c65)=N4)cc2)c2ccc(-c3ccccc3OC)cc2)cc1)c1ccc(N(c2ccc(-c3ccc4[n+](c3)[B]n3c(c5cccc6cccc3c65)=N4)cc2)c2ccc(-c3ccccc3OC)cc2)cc1
InChIInChI=1S/C86H56B2FN10O2/c1-91-84(62-34-48-70(49-35-62)97(68-44-30-58(31-45-68)72-17-5-7-23-79(72)101-3)65-38-24-55(25-39-65)63-36-50-80-92-85-73-18-8-12-60-14-10-20-76(82(60)73)98(85)87-94(80)53-63)75(52-90)59-32-46-69(47-33-59)96(67-42-28-57(29-43-67)71-16-4-6-22-78(71)100-2)66-40-26-56(27-41-66)64-37-51-81-93-86-74-19-9-13-61-15-11-21-77(83(61)74)99(86)88(89)95(81)54-64/h4-51,53-54H,2-3H3/q+2/b84-75-
InChIKeySEQONFRJKRITBW-FBWBXCBQSA-N
XLogP18.66
TPSA95.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms101
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001302.08
LogP ≤ 518.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze CID 156673457 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 156673457?
The IUPAC name of CID 156673457 (CID 156673457) is not available.
What is the SMILES notation for CID 156673457?
The canonical SMILES for CID 156673457 is [C-]#[N+]/C(=C(/C#N)c1ccc(N(c2ccc(-c3ccc4[n+](c3)B(F)n3c(c5cccc6cccc3c65)=N4)cc2)c2ccc(-c3ccccc3OC)cc2)cc1)c1ccc(N(c2ccc(-c3ccc4[n+](c3)[B]n3c(c5cccc6cccc3c65)=N4)cc2)c2ccc(-c3ccccc3OC)cc2)cc1.
What is the InChIKey of CID 156673457?
The InChIKey is SEQONFRJKRITBW-FBWBXCBQSA-N. The full InChI is InChI=1S/C86H56B2FN10O2/c1-91-84(62-34-48-70(49-35-62)97(68-44-30-58(31-45-68)72-17-5-7-23-79(72)101-3)65-38-24-55(25-39-65)63-36-50-80-92-85-73-18-8-12-60-14-10-20-76(82(60)73)98(85)87-94(80)53-63)75(52-90)59-32-46-69(47-33-59)96(67-42-28-57(29-43-67)71-16-4-6-22-78(71)100-2)66-40-26-56(27-41-66)64-37-51-81-93-86-74-19-9-13-61-15-11-21-77(83(61)74)99(86)88(89)95(81)54-64/h4-51,53-54H,2-3H3/q+2/b84-75-.
What are the key properties of CID 156673457?
CID 156673457 has a molecular weight of 1302.08 g/mol, XLogP of 18.66, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156673457 is sourced from PubChem (CID 156673457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).