16-methoxy-5,10,18-tris[4-(4-phenylphenyl)phenyl]-15,17,19-triaza-16-borapentacyclo[12.3.1.16,9.04,17.011,15]nonadeca-1(18),2,4,6(19),7,9,11,13-octaene

C70H48BN3O — CID 50993335

IUPAC16-methoxy-5,10,18-tris[4-(4-phenylphenyl)phenyl]-15,17,19-triaza-16-borapentacyclo[12.3.1.16,9.04,17.011,15]nonadeca-1(18),2,4,6(19),7,9,11,13-octaene
SMILESCOB1n2c3ccc2/C(c2ccc(-c4ccc(-c5ccccc5)cc4)cc2)=C2/C=CC(=N2)/C(c2ccc(-c4ccc(-c5ccccc5)cc4)cc2)=c2/ccc(n21)=C3c1ccc(-c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C70H48BN3O/c1-75-71-73-64-43-45-66(73)70(61-39-33-58(34-40-61)55-27-21-52(22-28-55)49-15-9-4-10-16-49)67-46-44-65(74(67)71)69(60-37-31-57(32-38-60)54-25-19-51(20-26-54)48-13-7-3-8-14-48)63-42-41-62(72-63)68(64)59-35-29-56(30-36-59)53-23-17-50(18-24-53)47-11-5-2-6-12-47/h2-46H,1H3/b68-62-,68-64-,69-63-,69-65-
InChIKeyAEUJNLUEIDZFMW-LCEAAGAUSA-N
MW957.99 g/mol
LogP14.86
Rot. Bonds10

About 16-methoxy-5,10,18-tris[4-(4-phenylphenyl)phenyl]-15,17,19-triaza-16-borapentacyclo[12.3.1.16,9.04,17.011,15]nonadeca-1(18),2,4,6(19),7,9,11,13-octaene

16-methoxy-5,10,18-tris[4-(4-phenylphenyl)phenyl]-15,17,19-triaza-16-borapentacyclo[12.3.1.16,9.04,17.011,15]nonadeca-1(18),2,4,6(19),7,9,11,13-octaene (PubChem CID 50993335) has the molecular formula C70H48BN3O and a molecular weight of 957.99 g/mol. Its IUPAC name is 16-methoxy-5,10,18-tris[4-(4-phenylphenyl)phenyl]-15,17,19-triaza-16-borapentacyclo[12.3.1.16,9.04,17.011,15]nonadeca-1(18),2,4,6(19),7,9,11,13-octaene.

Molecular Properties

Compound Name16-methoxy-5,10,18-tris[4-(4-phenylphenyl)phenyl]-15,17,19-triaza-16-borapentacyclo[12.3.1.16,9.04,17.011,15]nonadeca-1(18),2,4,6(19),7,9,11,13-octaene
PubChem CID50993335
Molecular FormulaC70H48BN3O
Molecular Weight957.99 g/mol
Exact Mass957.39
IUPAC Name16-methoxy-5,10,18-tris[4-(4-phenylphenyl)phenyl]-15,17,19-triaza-16-borapentacyclo[12.3.1.16,9.04,17.011,15]nonadeca-1(18),2,4,6(19),7,9,11,13-octaene
SMILESCOB1n2c3ccc2/C(c2ccc(-c4ccc(-c5ccccc5)cc4)cc2)=C2/C=CC(=N2)/C(c2ccc(-c4ccc(-c5ccccc5)cc4)cc2)=c2/ccc(n21)=C3c1ccc(-c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C70H48BN3O/c1-75-71-73-64-43-45-66(73)70(61-39-33-58(34-40-61)55-27-21-52(22-28-55)49-15-9-4-10-16-49)67-46-44-65(74(67)71)69(60-37-31-57(32-38-60)54-25-19-51(20-26-54)48-13-7-3-8-14-48)63-42-41-62(72-63)68(64)59-35-29-56(30-36-59)53-23-17-50(18-24-53)47-11-5-2-6-12-47/h2-46H,1H3/b68-62-,68-64-,69-63-,69-65-
InChIKeyAEUJNLUEIDZFMW-LCEAAGAUSA-N
XLogP14.86
TPSA31.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500957.99
LogP ≤ 514.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 16-methoxy-5,10,18-tris[4-(4-phenylphenyl)phenyl]-15,17,19-triaza-16-borapentacyclo[12.3.1.16,9.04,17.011,15]nonadeca-1(18),2,4,6(19),7,9,11,13-octaene with MolForge

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Related Compounds

5,10,16,18-tetraphenyl-15,17,19-triaza-16-borapentacyclo[12.3.1.16,9.04,17.011,15]nonadeca-1(18),2,4,6(19),7,9,11,13-octaene
CID 102229139
16-(4-bromophenyl)-5,10,18-triphenyl-15,17,19-triaza-16-borapentacyclo[12.3.1.16,9.04,17.011,15]nonadeca-1(18),2,4,6(19),7,9,11,13-octaene
CID 132581748
CID 159188888
CID 159188888
22-chloro-2,7,12,17-tetraphenyl-21,23,24,25-tetraza-22-indahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene
CID 16690520
trimethyl-[(11,16,23-triphenyl-1-trimethylsilyloxy-2,21,22,24-tetraza-1λ5-phosphaheptacyclo[10.9.1.13,20.17,10.02,6.015,22.017,21]tetracosa-3(23),4,6,8,10(24),11,13,15,17,19-decaen-1-yl)oxy]silane
CID 132567248
4-[10-(4-aminophenyl)-15,20-diphenylporphyrin-5-yl]aniline
CID 174830823
iron;5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin;hydrochloride
CID 90198679
[4-(10,15,20-triphenylporphyrin-5-yl)phenyl]methanamine
CID 68871391
3-[15-(3-hydroxyphenyl)-10,20-diphenylporphyrin-5-yl]phenol
CID 69033109
3-[15-(3-aminophenyl)-10,20-diphenylporphyrin-5-yl]aniline
CID 175303867
3-[4-(1-methyl-4-pyridinylidene)-1-pyridinyl]-N-[4-(10,15,20-triphenylporphyrin-5-yl)phenyl]propanamide
CID 101025449
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Frequently Asked Questions

What is the IUPAC name of 16-methoxy-5,10,18-tris[4-(4-phenylphenyl)phenyl]-15,17,19-triaza-16-borapentacyclo[12.3.1.16,9.04,17.011,15]nonadeca-1(18),2,4,6(19),7,9,11,13-octaene?
The IUPAC name of 16-methoxy-5,10,18-tris[4-(4-phenylphenyl)phenyl]-15,17,19-triaza-16-borapentacyclo[12.3.1.16,9.04,17.011,15]nonadeca-1(18),2,4,6(19),7,9,11,13-octaene (CID 50993335) is 16-methoxy-5,10,18-tris[4-(4-phenylphenyl)phenyl]-15,17,19-triaza-16-borapentacyclo[12.3.1.16,9.04,17.011,15]nonadeca-1(18),2,4,6(19),7,9,11,13-octaene.
What is the SMILES notation for 16-methoxy-5,10,18-tris[4-(4-phenylphenyl)phenyl]-15,17,19-triaza-16-borapentacyclo[12.3.1.16,9.04,17.011,15]nonadeca-1(18),2,4,6(19),7,9,11,13-octaene?
The canonical SMILES for 16-methoxy-5,10,18-tris[4-(4-phenylphenyl)phenyl]-15,17,19-triaza-16-borapentacyclo[12.3.1.16,9.04,17.011,15]nonadeca-1(18),2,4,6(19),7,9,11,13-octaene is COB1n2c3ccc2/C(c2ccc(-c4ccc(-c5ccccc5)cc4)cc2)=C2/C=CC(=N2)/C(c2ccc(-c4ccc(-c5ccccc5)cc4)cc2)=c2/ccc(n21)=C3c1ccc(-c2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of 16-methoxy-5,10,18-tris[4-(4-phenylphenyl)phenyl]-15,17,19-triaza-16-borapentacyclo[12.3.1.16,9.04,17.011,15]nonadeca-1(18),2,4,6(19),7,9,11,13-octaene?
The InChIKey is AEUJNLUEIDZFMW-LCEAAGAUSA-N. The full InChI is InChI=1S/C70H48BN3O/c1-75-71-73-64-43-45-66(73)70(61-39-33-58(34-40-61)55-27-21-52(22-28-55)49-15-9-4-10-16-49)67-46-44-65(74(67)71)69(60-37-31-57(32-38-60)54-25-19-51(20-26-54)48-13-7-3-8-14-48)63-42-41-62(72-63)68(64)59-35-29-56(30-36-59)53-23-17-50(18-24-53)47-11-5-2-6-12-47/h2-46H,1H3/b68-62-,68-64-,69-63-,69-65-.
What are the key properties of 16-methoxy-5,10,18-tris[4-(4-phenylphenyl)phenyl]-15,17,19-triaza-16-borapentacyclo[12.3.1.16,9.04,17.011,15]nonadeca-1(18),2,4,6(19),7,9,11,13-octaene?
16-methoxy-5,10,18-tris[4-(4-phenylphenyl)phenyl]-15,17,19-triaza-16-borapentacyclo[12.3.1.16,9.04,17.011,15]nonadeca-1(18),2,4,6(19),7,9,11,13-octaene has a molecular weight of 957.99 g/mol, XLogP of 14.86, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16-methoxy-5,10,18-tris[4-(4-phenylphenyl)phenyl]-15,17,19-triaza-16-borapentacyclo[12.3.1.16,9.04,17.011,15]nonadeca-1(18),2,4,6(19),7,9,11,13-octaene is sourced from PubChem (CID 50993335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).