1,1,8,14,22-pentakis-phenyl-8,14,22-triaza-1λ5-bismahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene

C48H34BiN3 — CID 140848680

IUPAC1,1,8,14,22-pentakis-phenyl-8,14,22-triaza-1λ5-bismahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene
SMILESc1ccc(N2c3cccc4c3[Bi]3(c5ccccc5)(c5ccccc5)c5c2cccc5N(c2ccccc2)c2cccc(c23)N4c2ccccc2)cc1
InChIInChI=1S/C36H24N3.2C6H5.Bi/c1-4-13-28(14-5-1)37-31-19-10-21-33(25-31)38(29-15-6-2-7-16-29)35-23-12-24-36(27-35)39(30-17-8-3-9-18-30)34-22-11-20-32(37)26-34;2*1-2-4-6-5-3-1;/h1-24H;2*1-5H;
InChIKeyVAPMMEPBNSPQGG-UHFFFAOYSA-N
MW861.80 g/mol
LogP9.27
Rot. Bonds5

About 1,1,8,14,22-pentakis-phenyl-8,14,22-triaza-1λ5-bismahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene

1,1,8,14,22-pentakis-phenyl-8,14,22-triaza-1λ5-bismahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene (PubChem CID 140848680) has the molecular formula C48H34BiN3 and a molecular weight of 861.80 g/mol. Its IUPAC name is 1,1,8,14,22-pentakis-phenyl-8,14,22-triaza-1λ5-bismahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene.

Molecular Properties

Compound Name1,1,8,14,22-pentakis-phenyl-8,14,22-triaza-1λ5-bismahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene
PubChem CID140848680
Molecular FormulaC48H34BiN3
Molecular Weight861.80 g/mol
Exact Mass861.26
IUPAC Name1,1,8,14,22-pentakis-phenyl-8,14,22-triaza-1λ5-bismahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene
SMILESc1ccc(N2c3cccc4c3[Bi]3(c5ccccc5)(c5ccccc5)c5c2cccc5N(c2ccccc2)c2cccc(c23)N4c2ccccc2)cc1
InChIInChI=1S/C36H24N3.2C6H5.Bi/c1-4-13-28(14-5-1)37-31-19-10-21-33(25-31)38(29-15-6-2-7-16-29)35-23-12-24-36(27-35)39(30-17-8-3-9-18-30)34-22-11-20-32(37)26-34;2*1-2-4-6-5-3-1;/h1-24H;2*1-5H;
InChIKeyVAPMMEPBNSPQGG-UHFFFAOYSA-N
XLogP9.27
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.80
LogP ≤ 59.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1,1,8,14,22-pentakis-phenyl-8,14,22-triaza-1λ5-bismahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene with MolForge

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Related Compounds

1,1-dimethyl-14,22-diphenyl-8-oxa-14,22-diaza-1λ5-bismahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 140848716
14-phenyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene
CID 59838794
1,1-dichloro-8,14,22-triphenyl-8,14,22-triaza-1λ5-stibahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 140848785
11-phenylbenzo[b][1]benzazepine
CID 11514559
1,1-dimethyl-8,14,22-triphenyl-8,14,22-triaza-1λ5-stibahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 140849166
5-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]-10-phenylphenazine
CID 153293260
8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 162505107
2-phenyl-2-azatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene
CID 122432558
5,5-dimethyl-10-phenylphenothiazine
CID 130452501
1,1-difluoro-22-phenyl-8,14-dioxa-22-aza-1λ5-stibahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 140848779
ethane;10-phenylphenoxazine
CID 123756019
5-(4-tert-butylphenyl)-10-phenylphenazine
CID 90180989

Frequently Asked Questions

What is the IUPAC name of 1,1,8,14,22-pentakis-phenyl-8,14,22-triaza-1λ5-bismahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene?
The IUPAC name of 1,1,8,14,22-pentakis-phenyl-8,14,22-triaza-1λ5-bismahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene (CID 140848680) is 1,1,8,14,22-pentakis-phenyl-8,14,22-triaza-1λ5-bismahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene.
What is the SMILES notation for 1,1,8,14,22-pentakis-phenyl-8,14,22-triaza-1λ5-bismahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene?
The canonical SMILES for 1,1,8,14,22-pentakis-phenyl-8,14,22-triaza-1λ5-bismahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene is c1ccc(N2c3cccc4c3[Bi]3(c5ccccc5)(c5ccccc5)c5c2cccc5N(c2ccccc2)c2cccc(c23)N4c2ccccc2)cc1.
What is the InChIKey of 1,1,8,14,22-pentakis-phenyl-8,14,22-triaza-1λ5-bismahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene?
The InChIKey is VAPMMEPBNSPQGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24N3.2C6H5.Bi/c1-4-13-28(14-5-1)37-31-19-10-21-33(25-31)38(29-15-6-2-7-16-29)35-23-12-24-36(27-35)39(30-17-8-3-9-18-30)34-22-11-20-32(37)26-34;2*1-2-4-6-5-3-1;/h1-24H;2*1-5H;.
What are the key properties of 1,1,8,14,22-pentakis-phenyl-8,14,22-triaza-1λ5-bismahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene?
1,1,8,14,22-pentakis-phenyl-8,14,22-triaza-1λ5-bismahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene has a molecular weight of 861.80 g/mol, XLogP of 9.27, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,8,14,22-pentakis-phenyl-8,14,22-triaza-1λ5-bismahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene is sourced from PubChem (CID 140848680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).