CID 174122267

C68H54BN2O3 — CID 174122267

IUPAC—
SMILESCC(C)(C)c1ccc(Nc2cc3oc4cc5c(cc4c3cc2-c2ccc3c4cc6c(cc4n4c3c2[B]c2cc3c(-c7ccccc7)oc(-c7ccccc7)c3cc2-4)oc2ccccc26)C(C)(C)CCC5(C)C)cc1
InChIInChI=1S/C68H54BN2O3/c1-66(2,3)40-22-24-41(25-23-40)70-55-36-60-48(49-32-52-53(35-59(49)73-60)68(6,7)29-28-67(52,4)5)30-45(55)43-26-27-44-46-31-47-42-20-14-15-21-58(42)72-61(47)37-56(46)71-57-34-51-50(33-54(57)69-62(43)63(44)71)64(38-16-10-8-11-17-38)74-65(51)39-18-12-9-13-19-39/h8-27,30-37,70H,28-29H2,1-7H3
InChIKeyMLDMQMXIXGWBLO-UHFFFAOYSA-N
MW958.00 g/mol
LogP17.69
Rot. Bonds5

About CID 174122267

CID 174122267 (PubChem CID 174122267) has the molecular formula C68H54BN2O3 and a molecular weight of 958.00 g/mol.

Molecular Properties

Compound NameCID 174122267
PubChem CID174122267
Molecular FormulaC68H54BN2O3
Molecular Weight958.00 g/mol
Exact Mass957.42
IUPAC Name—
SMILESCC(C)(C)c1ccc(Nc2cc3oc4cc5c(cc4c3cc2-c2ccc3c4cc6c(cc4n4c3c2[B]c2cc3c(-c7ccccc7)oc(-c7ccccc7)c3cc2-4)oc2ccccc26)C(C)(C)CCC5(C)C)cc1
InChIInChI=1S/C68H54BN2O3/c1-66(2,3)40-22-24-41(25-23-40)70-55-36-60-48(49-32-52-53(35-59(49)73-60)68(6,7)29-28-67(52,4)5)30-45(55)43-26-27-44-46-31-47-42-20-14-15-21-58(42)72-61(47)37-56(46)71-57-34-51-50(33-54(57)69-62(43)63(44)71)64(38-16-10-8-11-17-38)74-65(51)39-18-12-9-13-19-39/h8-27,30-37,70H,28-29H2,1-7H3
InChIKeyMLDMQMXIXGWBLO-UHFFFAOYSA-N
XLogP17.69
TPSA56.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500958.00
LogP ≤ 517.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 174122238
CID 174122238
CID 174127687
CID 174127687
CID 174121718
CID 174121718
CID 174122063
CID 174122063
CID 174123026
CID 174123026
CID 174122878
CID 174122878
CID 174123049
CID 174123049
CID 174122322
CID 174122322
CID 174122955
CID 174122955
CID 174122499
CID 174122499
CID 174122468
CID 174122468
CID 174124422
CID 174124422

Frequently Asked Questions

What is the IUPAC name of CID 174122267?
The IUPAC name of CID 174122267 (CID 174122267) is not available.
What is the SMILES notation for CID 174122267?
The canonical SMILES for CID 174122267 is CC(C)(C)c1ccc(Nc2cc3oc4cc5c(cc4c3cc2-c2ccc3c4cc6c(cc4n4c3c2[B]c2cc3c(-c7ccccc7)oc(-c7ccccc7)c3cc2-4)oc2ccccc26)C(C)(C)CCC5(C)C)cc1.
What is the InChIKey of CID 174122267?
The InChIKey is MLDMQMXIXGWBLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H54BN2O3/c1-66(2,3)40-22-24-41(25-23-40)70-55-36-60-48(49-32-52-53(35-59(49)73-60)68(6,7)29-28-67(52,4)5)30-45(55)43-26-27-44-46-31-47-42-20-14-15-21-58(42)72-61(47)37-56(46)71-57-34-51-50(33-54(57)69-62(43)63(44)71)64(38-16-10-8-11-17-38)74-65(51)39-18-12-9-13-19-39/h8-27,30-37,70H,28-29H2,1-7H3.
What are the key properties of CID 174122267?
CID 174122267 has a molecular weight of 958.00 g/mol, XLogP of 17.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174122267 is sourced from PubChem (CID 174122267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).