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

C39H26BN3 — CID 102229139

IUPAC5,10,16,18-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
SMILESC1=C/C2=C(\c3ccccc3)c3ccc4n3B(c3ccccc3)n3c(cc/c3=C(\c3ccccc3)C1=N2)=C4c1ccccc1
InChIInChI=1S/C39H26BN3/c1-5-13-27(14-6-1)37-31-21-22-32(41-31)38(28-15-7-2-8-16-28)34-24-26-36-39(29-17-9-3-10-18-29)35-25-23-33(37)42(35)40(43(34)36)30-19-11-4-12-20-30/h1-26H/b37-31-,37-33-,38-32-,38-34-
InChIKeyCMDZRKHVXXFIQG-MQECTDSJSA-N
MW547.47 g/mol
LogP5.62
Rot. Bonds4

About 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

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 (PubChem CID 102229139) has the molecular formula C39H26BN3 and a molecular weight of 547.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5,10,16,18-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
PubChem CID102229139
Molecular FormulaC39H26BN3
Molecular Weight547.47 g/mol
Exact Mass547.22
IUPAC Name5,10,16,18-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
SMILESC1=C/C2=C(\c3ccccc3)c3ccc4n3B(c3ccccc3)n3c(cc/c3=C(\c3ccccc3)C1=N2)=C4c1ccccc1
InChIInChI=1S/C39H26BN3/c1-5-13-27(14-6-1)37-31-21-22-32(41-31)38(28-15-7-2-8-16-28)34-24-26-36-39(29-17-9-3-10-18-29)35-25-23-33(37)42(35)40(43(34)36)30-19-11-4-12-20-30/h1-26H/b37-31-,37-33-,38-32-,38-34-
InChIKeyCMDZRKHVXXFIQG-MQECTDSJSA-N
XLogP5.62
TPSA22.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.47
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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
22-chloro-2,7,12,17-tetraphenyl-21,23,24,25-tetraza-22-gallahexacyclo[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 16690519
5,10,15,21,22,24-hexakis-phenyl-20,23,25,26-tetrazahexacyclo[17.4.1.16,9.111,14.04,23.016,20]hexacosa-1(24),2,4,6(26),7,9,11(25),12,14,16,18-undecaene
CID 132502296
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
[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
4,9,14,19-tetraphenyl-2,21,23,24-tetrazahexacyclo[13.5.1.13,20.15,8.110,13.018,21]tetracosa-1,3(22),4,6,8,10(23),11,13,15,17,19-undecaene
CID 135475814

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C1=C/C2=C(\c3ccccc3)c3ccc4n3B(c3ccccc3)n3c(cc/c3=C(\c3ccccc3)C1=N2)=C4c1ccccc1.
What is the InChIKey of 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?
The InChIKey is CMDZRKHVXXFIQG-MQECTDSJSA-N. The full InChI is InChI=1S/C39H26BN3/c1-5-13-27(14-6-1)37-31-21-22-32(41-31)38(28-15-7-2-8-16-28)34-24-26-36-39(29-17-9-3-10-18-29)35-25-23-33(37)42(35)40(43(34)36)30-19-11-4-12-20-30/h1-26H/b37-31-,37-33-,38-32-,38-34-.
What are the key properties of 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?
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 has a molecular weight of 547.47 g/mol, XLogP of 5.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 102229139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).