CID 174126933

C70H65BN3O2 — CID 174126933

IUPAC—
SMILESCC(C)(C)c1ccc(Nc2cc3oc4ccccc4c3cc2-c2c3c4c(c5cc(C(C)(C)C)ccc5n4-c4cc(N(c5ccc(C(C)(C)C)cc5)c5ccc(C(C)(C)C)cc5)ccc4[B]3)c3c2oc2ccccc23)cc1
InChIInChI=1S/C70H65BN3O2/c1-67(2,3)41-21-28-45(29-22-41)72-55-40-60-51(49-17-13-15-19-58(49)75-60)39-52(55)63-64-65-61(62-50-18-14-16-20-59(50)76-66(62)63)53-37-44(70(10,11)12)27-36-56(53)74(65)57-38-48(34-35-54(57)71-64)73(46-30-23-42(24-31-46)68(4,5)6)47-32-25-43(26-33-47)69(7,8)9/h13-40,72H,1-12H3
InChIKeyIDKACNVEZFCLFN-UHFFFAOYSA-N
MW991.12 g/mol
LogP18.62
Rot. Bonds6

About CID 174126933

CID 174126933 (PubChem CID 174126933) has the molecular formula C70H65BN3O2 and a molecular weight of 991.12 g/mol.

Molecular Properties

Compound NameCID 174126933
PubChem CID174126933
Molecular FormulaC70H65BN3O2
Molecular Weight991.12 g/mol
Exact Mass990.52
IUPAC Name—
SMILESCC(C)(C)c1ccc(Nc2cc3oc4ccccc4c3cc2-c2c3c4c(c5cc(C(C)(C)C)ccc5n4-c4cc(N(c5ccc(C(C)(C)C)cc5)c5ccc(C(C)(C)C)cc5)ccc4[B]3)c3c2oc2ccccc23)cc1
InChIInChI=1S/C70H65BN3O2/c1-67(2,3)41-21-28-45(29-22-41)72-55-40-60-51(49-17-13-15-19-58(49)75-60)39-52(55)63-64-65-61(62-50-18-14-16-20-59(50)76-66(62)63)53-37-44(70(10,11)12)27-36-56(53)74(65)57-38-48(34-35-54(57)71-64)73(46-30-23-42(24-31-46)68(4,5)6)47-32-25-43(26-33-47)69(7,8)9/h13-40,72H,1-12H3
InChIKeyIDKACNVEZFCLFN-UHFFFAOYSA-N
XLogP18.62
TPSA46.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500991.12
LogP ≤ 518.62
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

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CID 174127382
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CID 174119886
CID 174119493
CID 174119493
CID 174120360
CID 174120360
CID 174120744
CID 174120744
CID 174120131
CID 174120131
CID 174121533
CID 174121533
CID 174120481
CID 174120481
CID 174119926
CID 174119926
CID 174118929
CID 174118929
CID 174131617
CID 174131617
CID 174124670
CID 174124670

Frequently Asked Questions

What is the IUPAC name of CID 174126933?
The IUPAC name of CID 174126933 (CID 174126933) is not available.
What is the SMILES notation for CID 174126933?
The canonical SMILES for CID 174126933 is CC(C)(C)c1ccc(Nc2cc3oc4ccccc4c3cc2-c2c3c4c(c5cc(C(C)(C)C)ccc5n4-c4cc(N(c5ccc(C(C)(C)C)cc5)c5ccc(C(C)(C)C)cc5)ccc4[B]3)c3c2oc2ccccc23)cc1.
What is the InChIKey of CID 174126933?
The InChIKey is IDKACNVEZFCLFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H65BN3O2/c1-67(2,3)41-21-28-45(29-22-41)72-55-40-60-51(49-17-13-15-19-58(49)75-60)39-52(55)63-64-65-61(62-50-18-14-16-20-59(50)76-66(62)63)53-37-44(70(10,11)12)27-36-56(53)74(65)57-38-48(34-35-54(57)71-64)73(46-30-23-42(24-31-46)68(4,5)6)47-32-25-43(26-33-47)69(7,8)9/h13-40,72H,1-12H3.
What are the key properties of CID 174126933?
CID 174126933 has a molecular weight of 991.12 g/mol, XLogP of 18.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174126933 is sourced from PubChem (CID 174126933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).