2,6,7,8,12,16,17,18-octakis-phenyl-6,16-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaene

C66H44N2 — CID 58131848

IUPAC2,6,7,8,12,16,17,18-octakis-phenyl-6,16-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaene
SMILESc1ccc(-c2c3cc4c(-c5ccccc5)c(-c5ccccc5)n(-c5ccccc5)c4cc3c(-c3ccccc3)c3cc4c(-c5ccccc5)c(-c5ccccc5)n(-c5ccccc5)c4cc23)cc1
InChIInChI=1S/C66H44N2/c1-9-25-45(26-10-1)61-53-41-57-60(68(52-39-23-8-24-40-52)65(49-33-17-5-18-34-49)63(57)47-29-13-3-14-30-47)44-56(53)62(46-27-11-2-12-28-46)54-42-58-59(43-55(54)61)67(51-37-21-7-22-38-51)66(50-35-19-6-20-36-50)64(58)48-31-15-4-16-32-48/h1-44H
InChIKeyIXJICNYVCIBQOI-UHFFFAOYSA-N
MW865.09 g/mol
LogP17.88
Rot. Bonds8

About 2,6,7,8,12,16,17,18-octakis-phenyl-6,16-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaene

2,6,7,8,12,16,17,18-octakis-phenyl-6,16-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaene (PubChem CID 58131848) has the molecular formula C66H44N2 and a molecular weight of 865.09 g/mol. Its IUPAC name is 2,6,7,8,12,16,17,18-octakis-phenyl-6,16-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaene.

Molecular Properties

Compound Name2,6,7,8,12,16,17,18-octakis-phenyl-6,16-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaene
PubChem CID58131848
Molecular FormulaC66H44N2
Molecular Weight865.09 g/mol
Exact Mass864.35
IUPAC Name2,6,7,8,12,16,17,18-octakis-phenyl-6,16-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaene
SMILESc1ccc(-c2c3cc4c(-c5ccccc5)c(-c5ccccc5)n(-c5ccccc5)c4cc3c(-c3ccccc3)c3cc4c(-c5ccccc5)c(-c5ccccc5)n(-c5ccccc5)c4cc23)cc1
InChIInChI=1S/C66H44N2/c1-9-25-45(26-10-1)61-53-41-57-60(68(52-39-23-8-24-40-52)65(49-33-17-5-18-34-49)63(57)47-29-13-3-14-30-47)44-56(53)62(46-27-11-2-12-28-46)54-42-58-59(43-55(54)61)67(51-37-21-7-22-38-51)66(50-35-19-6-20-36-50)64(58)48-31-15-4-16-32-48/h1-44H
InChIKeyIXJICNYVCIBQOI-UHFFFAOYSA-N
XLogP17.88
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.09
LogP ≤ 517.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 2,6,7,8,12,16,17,18-octakis-phenyl-6,16-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaene with MolForge

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Related Compounds

6,16-bis(3,5-diphenylphenyl)-2,7,8,12,17,18-hexakis-phenyl-6,16-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaene
CID 58131782
1,2,3-triphenylbenzo[f]indole
CID 102138150
5,6-dimethyl-1,2,3-triphenylindole
CID 102138148
2,12-bis(9,9-dimethylfluoren-2-yl)-6,7,8,16,17,18-hexakis-phenyl-6,16-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaene
CID 58131870
4-phenyl-N,N-bis[4-(1,2,3-triphenylindol-5-yl)phenyl]aniline
CID 58161105
N,N-bis[4-(3-phenylphenyl)phenyl]-4-(1,2,3-triphenylindol-5-yl)aniline
CID 58161042
11,11-dimethyl-5,6,16,17-tetraphenyl-7,15-bis(4-phenylphenyl)-7,15-diazapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene
CID 71142575
1-(3,5-diphenylphenyl)-2,3,5-triphenylindole
CID 126620765
3-[1,2-bis[4-(4-phenylphenyl)phenyl]indol-3-yl]-1,2-diphenylindole
CID 129085579
12,26-bis(4-methylphenyl)-2,16-diphenyl-12,26-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6,8,10,13,16,18,20,22,24,27-tridecaene
CID 123155033
1-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)-2,3,5,10-tetraphenylnaphtho[2,3-f]indole
CID 58161278
1-[12-(2,3-diphenylindol-1-yl)chrysen-6-yl]-2,3-diphenylindole;1-[4-[4-(2,3-diphenylindol-1-yl)phenyl]phenyl]-2,3-diphenylindole
CID 162026285

Frequently Asked Questions

What is the IUPAC name of 2,6,7,8,12,16,17,18-octakis-phenyl-6,16-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaene?
The IUPAC name of 2,6,7,8,12,16,17,18-octakis-phenyl-6,16-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaene (CID 58131848) is 2,6,7,8,12,16,17,18-octakis-phenyl-6,16-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaene.
What is the SMILES notation for 2,6,7,8,12,16,17,18-octakis-phenyl-6,16-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaene?
The canonical SMILES for 2,6,7,8,12,16,17,18-octakis-phenyl-6,16-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaene is c1ccc(-c2c3cc4c(-c5ccccc5)c(-c5ccccc5)n(-c5ccccc5)c4cc3c(-c3ccccc3)c3cc4c(-c5ccccc5)c(-c5ccccc5)n(-c5ccccc5)c4cc23)cc1.
What is the InChIKey of 2,6,7,8,12,16,17,18-octakis-phenyl-6,16-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaene?
The InChIKey is IXJICNYVCIBQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H44N2/c1-9-25-45(26-10-1)61-53-41-57-60(68(52-39-23-8-24-40-52)65(49-33-17-5-18-34-49)63(57)47-29-13-3-14-30-47)44-56(53)62(46-27-11-2-12-28-46)54-42-58-59(43-55(54)61)67(51-37-21-7-22-38-51)66(50-35-19-6-20-36-50)64(58)48-31-15-4-16-32-48/h1-44H.
What are the key properties of 2,6,7,8,12,16,17,18-octakis-phenyl-6,16-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaene?
2,6,7,8,12,16,17,18-octakis-phenyl-6,16-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaene has a molecular weight of 865.09 g/mol, XLogP of 17.88, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,7,8,12,16,17,18-octakis-phenyl-6,16-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaene is sourced from PubChem (CID 58131848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).