CID 164733899

C47H34BN5O — CID 164733899

IUPAC—
SMILESCN1B(c2ccccc2)n2ccnc2C2C=C(Oc3cccc(-n4[c-][n+]5c6c(cccc64)-c4ccccc4-c4ccccc4-c4ccccc4-5)c3)C=CC21
InChIInChI=1S/C47H34BN5O/c1-50-43-26-25-35(30-42(43)47-49-27-28-53(47)48(50)32-13-3-2-4-14-32)54-34-16-11-15-33(29-34)51-31-52-44-23-10-9-21-40(44)38-19-7-5-17-36(38)37-18-6-8-20-39(37)41-22-12-24-45(51)46(41)52/h2-30,42-43H,1H3
InChIKeySFNRTVOMMGQGTJ-UHFFFAOYSA-N
MW695.64 g/mol
LogP8.39
Rot. Bonds4

About CID 164733899

CID 164733899 (PubChem CID 164733899) has the molecular formula C47H34BN5O and a molecular weight of 695.64 g/mol.

Molecular Properties

Compound NameCID 164733899
PubChem CID164733899
Molecular FormulaC47H34BN5O
Molecular Weight695.64 g/mol
Exact Mass695.29
IUPAC Name—
SMILESCN1B(c2ccccc2)n2ccnc2C2C=C(Oc3cccc(-n4[c-][n+]5c6c(cccc64)-c4ccccc4-c4ccccc4-c4ccccc4-5)c3)C=CC21
InChIInChI=1S/C47H34BN5O/c1-50-43-26-25-35(30-42(43)47-49-27-28-53(47)48(50)32-13-3-2-4-14-32)54-34-16-11-15-33(29-34)51-31-52-44-23-10-9-21-40(44)38-19-7-5-17-36(38)37-18-6-8-20-39(37)41-22-12-24-45(51)46(41)52/h2-30,42-43H,1H3
InChIKeySFNRTVOMMGQGTJ-UHFFFAOYSA-N
XLogP8.39
TPSA39.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.64
LogP ≤ 58.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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CID 177303419
CID 177303419
CID 164734053
CID 164734053
CID 169322637
CID 169322637
3-[3-[3-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)phenoxy]phenyl]-1,2-diphenyl-[1,3,2]diazaborolo[4,5-b]pyridine
CID 156623276
CID 177303491
CID 177303491
CID 171436483
CID 171436483
CID 171578879
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CID 169301289
CID 169301289

Frequently Asked Questions

What is the IUPAC name of CID 164733899?
The IUPAC name of CID 164733899 (CID 164733899) is not available.
What is the SMILES notation for CID 164733899?
The canonical SMILES for CID 164733899 is CN1B(c2ccccc2)n2ccnc2C2C=C(Oc3cccc(-n4[c-][n+]5c6c(cccc64)-c4ccccc4-c4ccccc4-c4ccccc4-5)c3)C=CC21.
What is the InChIKey of CID 164733899?
The InChIKey is SFNRTVOMMGQGTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H34BN5O/c1-50-43-26-25-35(30-42(43)47-49-27-28-53(47)48(50)32-13-3-2-4-14-32)54-34-16-11-15-33(29-34)51-31-52-44-23-10-9-21-40(44)38-19-7-5-17-36(38)37-18-6-8-20-39(37)41-22-12-24-45(51)46(41)52/h2-30,42-43H,1H3.
What are the key properties of CID 164733899?
CID 164733899 has a molecular weight of 695.64 g/mol, XLogP of 8.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164733899 is sourced from PubChem (CID 164733899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).