CID 174124670

C64H49BN3O3 — CID 174124670

IUPAC—
SMILESCC(C)(C)c1ccc(Nc2cc3oc4cc(N(c5ccccc5)c5ccccc5)ccc4c3cc2-c2ccc3c4cc5c(cc4n4c3c2[B]c2oc3ccc(C(C)(C)C)cc3c2-4)oc2ccccc25)cc1
InChIInChI=1S/C64H49BN3O3/c1-63(2,3)37-21-24-39(25-22-37)66-52-35-57-49(44-27-26-42(32-56(44)70-57)67(40-15-9-7-10-16-40)41-17-11-8-12-18-41)33-47(52)45-28-29-46-48-34-50-43-19-13-14-20-54(43)69-58(50)36-53(48)68-60(46)59(45)65-62-61(68)51-31-38(64(4,5)6)23-30-55(51)71-62/h7-36,66H,1-6H3
InChIKeyAVWQTDZTJLFBLL-UHFFFAOYSA-N
MW918.93 g/mol
LogP16.77
Rot. Bonds6

About CID 174124670

CID 174124670 (PubChem CID 174124670) has the molecular formula C64H49BN3O3 and a molecular weight of 918.93 g/mol.

Molecular Properties

Compound NameCID 174124670
PubChem CID174124670
Molecular FormulaC64H49BN3O3
Molecular Weight918.93 g/mol
Exact Mass918.39
IUPAC Name—
SMILESCC(C)(C)c1ccc(Nc2cc3oc4cc(N(c5ccccc5)c5ccccc5)ccc4c3cc2-c2ccc3c4cc5c(cc4n4c3c2[B]c2oc3ccc(C(C)(C)C)cc3c2-4)oc2ccccc25)cc1
InChIInChI=1S/C64H49BN3O3/c1-63(2,3)37-21-24-39(25-22-37)66-52-35-57-49(44-27-26-42(32-56(44)70-57)67(40-15-9-7-10-16-40)41-17-11-8-12-18-41)33-47(52)45-28-29-46-48-34-50-43-19-13-14-20-54(43)69-58(50)36-53(48)68-60(46)59(45)65-62-61(68)51-31-38(64(4,5)6)23-30-55(51)71-62/h7-36,66H,1-6H3
InChIKeyAVWQTDZTJLFBLL-UHFFFAOYSA-N
XLogP16.77
TPSA59.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500918.93
LogP ≤ 516.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 174124668
CID 174124668
CID 174124422
CID 174124422
CID 174125457
CID 174125457
CID 174123026
CID 174123026
CID 174122238
CID 174122238
CID 174124117
CID 174124117
CID 174124234
CID 174124234
CID 174122499
CID 174122499
CID 174127822
CID 174127822
CID 174122267
CID 174122267
CID 174122468
CID 174122468
CID 174122955
CID 174122955

Frequently Asked Questions

What is the IUPAC name of CID 174124670?
The IUPAC name of CID 174124670 (CID 174124670) is not available.
What is the SMILES notation for CID 174124670?
The canonical SMILES for CID 174124670 is CC(C)(C)c1ccc(Nc2cc3oc4cc(N(c5ccccc5)c5ccccc5)ccc4c3cc2-c2ccc3c4cc5c(cc4n4c3c2[B]c2oc3ccc(C(C)(C)C)cc3c2-4)oc2ccccc25)cc1.
What is the InChIKey of CID 174124670?
The InChIKey is AVWQTDZTJLFBLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H49BN3O3/c1-63(2,3)37-21-24-39(25-22-37)66-52-35-57-49(44-27-26-42(32-56(44)70-57)67(40-15-9-7-10-16-40)41-17-11-8-12-18-41)33-47(52)45-28-29-46-48-34-50-43-19-13-14-20-54(43)69-58(50)36-53(48)68-60(46)59(45)65-62-61(68)51-31-38(64(4,5)6)23-30-55(51)71-62/h7-36,66H,1-6H3.
What are the key properties of CID 174124670?
CID 174124670 has a molecular weight of 918.93 g/mol, XLogP of 16.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174124670 is sourced from PubChem (CID 174124670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).