CID 174017495

C58H44BN2 — CID 174017495

IUPAC—
SMILESCC1(C)c2cc3ccccc3cc2N2c3cc(-c4ccccc4)cc(-c4ccc(-c5ccccc5)cc4Nc4cccc5c4C(C)(C)c4ccccc4-5)c3[B]c3cccc1c32
InChIInChI=1S/C58H44BN2/c1-57(2)47-26-16-27-49-56(47)61(52-34-39-22-12-11-21-38(39)32-48(52)57)53-35-41(37-19-9-6-10-20-37)31-45(55(53)59-49)43-30-29-40(36-17-7-5-8-18-36)33-51(43)60-50-28-15-24-44-42-23-13-14-25-46(42)58(3,4)54(44)50/h5-35,60H,1-4H3
InChIKeyIKHKIBKDCVAUOU-UHFFFAOYSA-N
MW779.82 g/mol
LogP13.97
Rot. Bonds5

About CID 174017495

CID 174017495 (PubChem CID 174017495) has the molecular formula C58H44BN2 and a molecular weight of 779.82 g/mol.

Molecular Properties

Compound NameCID 174017495
PubChem CID174017495
Molecular FormulaC58H44BN2
Molecular Weight779.82 g/mol
Exact Mass779.36
IUPAC Name—
SMILESCC1(C)c2cc3ccccc3cc2N2c3cc(-c4ccccc4)cc(-c4ccc(-c5ccccc5)cc4Nc4cccc5c4C(C)(C)c4ccccc4-5)c3[B]c3cccc1c32
InChIInChI=1S/C58H44BN2/c1-57(2)47-26-16-27-49-56(47)61(52-34-39-22-12-11-21-38(39)32-48(52)57)53-35-41(37-19-9-6-10-20-37)31-45(55(53)59-49)43-30-29-40(36-17-7-5-8-18-36)33-51(43)60-50-28-15-24-44-42-23-13-14-25-46(42)58(3,4)54(44)50/h5-35,60H,1-4H3
InChIKeyIKHKIBKDCVAUOU-UHFFFAOYSA-N
XLogP13.97
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.82
LogP ≤ 513.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

CID 174014459
CID 174014459
CID 174147504
CID 174147504
CID 174016669
CID 174016669
CID 174016956
CID 174016956
19-(9,9-dimethylfluoren-1-yl)-12,12-dimethyl-22,28-diphenyl-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2,4,6,8,10,13,15,17(31),20(25),21,23,26(32),27,29-tetradecaene
CID 174123231
CID 174017976
CID 174017976
CID 174017585
CID 174017585
19-(9,9-dimethylfluoren-1-yl)-12,12,28-trimethyl-22-phenyl-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2,4,6,8,10,13,15,17(31),20(25),21,23,26(32),27,29-tetradecaene
CID 174123222
CID 174017886
CID 174017886
CID 174017549
CID 174017549
CID 174127386
CID 174127386
CID 174018433
CID 174018433

Frequently Asked Questions

What is the IUPAC name of CID 174017495?
The IUPAC name of CID 174017495 (CID 174017495) is not available.
What is the SMILES notation for CID 174017495?
The canonical SMILES for CID 174017495 is CC1(C)c2cc3ccccc3cc2N2c3cc(-c4ccccc4)cc(-c4ccc(-c5ccccc5)cc4Nc4cccc5c4C(C)(C)c4ccccc4-5)c3[B]c3cccc1c32.
What is the InChIKey of CID 174017495?
The InChIKey is IKHKIBKDCVAUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H44BN2/c1-57(2)47-26-16-27-49-56(47)61(52-34-39-22-12-11-21-38(39)32-48(52)57)53-35-41(37-19-9-6-10-20-37)31-45(55(53)59-49)43-30-29-40(36-17-7-5-8-18-36)33-51(43)60-50-28-15-24-44-42-23-13-14-25-46(42)58(3,4)54(44)50/h5-35,60H,1-4H3.
What are the key properties of CID 174017495?
CID 174017495 has a molecular weight of 779.82 g/mol, XLogP of 13.97, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174017495 is sourced from PubChem (CID 174017495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).