CID 174133031

C73H67BN3O — CID 174133031

IUPAC—
SMILESCc1cc(C(C)(C)C)ccc1N1c2cc(-c3ccccc3)ccc2[B]c2c(-c3cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)ccc3Nc3ccc(-c4ccccc4)cc3)cc3oc4ccccc4c3c21
InChIInChI=1S/C73H67BN3O/c1-47-43-54(73(8,9)10)32-42-64(47)77-65-44-51(49-21-15-12-16-22-49)27-40-62(65)74-69-61(46-67-68(70(69)77)59-23-17-18-24-66(59)78-67)60-45-58(39-41-63(60)75-55-33-25-50(26-34-55)48-19-13-11-14-20-48)76(56-35-28-52(29-36-56)71(2,3)4)57-37-30-53(31-38-57)72(5,6)7/h11-46,75H,1-10H3
InChIKeyZYSDYKOSKPQGPZ-UHFFFAOYSA-N
MW1013.17 g/mol
LogP19.44
Rot. Bonds9

About CID 174133031

CID 174133031 (PubChem CID 174133031) has the molecular formula C73H67BN3O and a molecular weight of 1013.17 g/mol.

Molecular Properties

Compound NameCID 174133031
PubChem CID174133031
Molecular FormulaC73H67BN3O
Molecular Weight1013.17 g/mol
Exact Mass1012.54
IUPAC Name—
SMILESCc1cc(C(C)(C)C)ccc1N1c2cc(-c3ccccc3)ccc2[B]c2c(-c3cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)ccc3Nc3ccc(-c4ccccc4)cc3)cc3oc4ccccc4c3c21
InChIInChI=1S/C73H67BN3O/c1-47-43-54(73(8,9)10)32-42-64(47)77-65-44-51(49-21-15-12-16-22-49)27-40-62(65)74-69-61(46-67-68(70(69)77)59-23-17-18-24-66(59)78-67)60-45-58(39-41-63(60)75-55-33-25-50(26-34-55)48-19-13-11-14-20-48)76(56-35-28-52(29-36-56)71(2,3)4)57-37-30-53(31-38-57)72(5,6)7/h11-46,75H,1-10H3
InChIKeyZYSDYKOSKPQGPZ-UHFFFAOYSA-N
XLogP19.44
TPSA31.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001013.17
LogP ≤ 519.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 174133044
CID 174133044
CID 174132427
CID 174132427
CID 174127363
CID 174127363
16-(4-tert-butyl-2-methylphenyl)-N,N,12-triphenyl-8-(4-phenylphenyl)-25-oxa-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.018,26.019,24]octacosa-1(27),2(7),3,5,10(15),11,13,17(28),18(26),19,21,23-dodecaen-5-amine
CID 174127934
CID 174132436
CID 174132436
CID 174126933
CID 174126933
CID 174017130
CID 174017130
CID 174124668
CID 174124668
CID 174131617
CID 174131617
CID 174018434
CID 174018434
16-(2-methyl-4-phenylphenyl)-N,N,4-triphenyl-8-(3-phenylphenyl)-25-oxa-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.018,26.019,24]octacosa-1(27),2(7),3,5,10(15),11,13,17(28),18(26),19,21,23-dodecaen-12-amine
CID 174127940
CID 174127382
CID 174127382

Frequently Asked Questions

What is the IUPAC name of CID 174133031?
The IUPAC name of CID 174133031 (CID 174133031) is not available.
What is the SMILES notation for CID 174133031?
The canonical SMILES for CID 174133031 is Cc1cc(C(C)(C)C)ccc1N1c2cc(-c3ccccc3)ccc2[B]c2c(-c3cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)ccc3Nc3ccc(-c4ccccc4)cc3)cc3oc4ccccc4c3c21.
What is the InChIKey of CID 174133031?
The InChIKey is ZYSDYKOSKPQGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H67BN3O/c1-47-43-54(73(8,9)10)32-42-64(47)77-65-44-51(49-21-15-12-16-22-49)27-40-62(65)74-69-61(46-67-68(70(69)77)59-23-17-18-24-66(59)78-67)60-45-58(39-41-63(60)75-55-33-25-50(26-34-55)48-19-13-11-14-20-48)76(56-35-28-52(29-36-56)71(2,3)4)57-37-30-53(31-38-57)72(5,6)7/h11-46,75H,1-10H3.
What are the key properties of CID 174133031?
CID 174133031 has a molecular weight of 1013.17 g/mol, XLogP of 19.44, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174133031 is sourced from PubChem (CID 174133031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).