2-N-cyclohexa-1,3-dien-1-yl-2-N,11-N,11-N,5,7,8-hexakis-phenyl-1,2,6,7-tetrahydrotriphenylene-2,11-diamine

C60H48N2 — CID 70902486

IUPAC2-N-cyclohexa-1,3-dien-1-yl-2-N,11-N,11-N,5,7,8-hexakis-phenyl-1,2,6,7-tetrahydrotriphenylene-2,11-diamine
SMILESC1=CCCC(N(c2ccccc2)C2C=Cc3c(c4cc(N(c5ccccc5)c5ccccc5)ccc4c4c3=C(c3ccccc3)CC(c3ccccc3)C=4c3ccccc3)C2)=C1
InChIInChI=1S/C60H48N2/c1-8-22-43(23-9-1)54-42-55(44-24-10-2-11-25-44)59-52-38-36-50(61(46-28-14-4-15-29-46)47-30-16-5-17-31-47)40-56(52)57-41-51(37-39-53(57)60(59)58(54)45-26-12-3-13-27-45)62(48-32-18-6-19-33-48)49-34-20-7-21-35-49/h1-16,18-30,32-39,41,50,54H,17,31,40,42H2
InChIKeyFOVKYBQFLOGRNF-UHFFFAOYSA-N
MW797.06 g/mol
LogP13.57
Rot. Bonds9

About 2-N-cyclohexa-1,3-dien-1-yl-2-N,11-N,11-N,5,7,8-hexakis-phenyl-1,2,6,7-tetrahydrotriphenylene-2,11-diamine

2-N-cyclohexa-1,3-dien-1-yl-2-N,11-N,11-N,5,7,8-hexakis-phenyl-1,2,6,7-tetrahydrotriphenylene-2,11-diamine (PubChem CID 70902486) has the molecular formula C60H48N2 and a molecular weight of 797.06 g/mol. Its IUPAC name is 2-N-cyclohexa-1,3-dien-1-yl-2-N,11-N,11-N,5,7,8-hexakis-phenyl-1,2,6,7-tetrahydrotriphenylene-2,11-diamine.

Molecular Properties

Compound Name2-N-cyclohexa-1,3-dien-1-yl-2-N,11-N,11-N,5,7,8-hexakis-phenyl-1,2,6,7-tetrahydrotriphenylene-2,11-diamine
PubChem CID70902486
Molecular FormulaC60H48N2
Molecular Weight797.06 g/mol
Exact Mass796.38
IUPAC Name2-N-cyclohexa-1,3-dien-1-yl-2-N,11-N,11-N,5,7,8-hexakis-phenyl-1,2,6,7-tetrahydrotriphenylene-2,11-diamine
SMILESC1=CCCC(N(c2ccccc2)C2C=Cc3c(c4cc(N(c5ccccc5)c5ccccc5)ccc4c4c3=C(c3ccccc3)CC(c3ccccc3)C=4c3ccccc3)C2)=C1
InChIInChI=1S/C60H48N2/c1-8-22-43(23-9-1)54-42-55(44-24-10-2-11-25-44)59-52-38-36-50(61(46-28-14-4-15-29-46)47-30-16-5-17-31-47)40-56(52)57-41-51(37-39-53(57)60(59)58(54)45-26-12-3-13-27-45)62(48-32-18-6-19-33-48)49-34-20-7-21-35-49/h1-16,18-30,32-39,41,50,54H,17,31,40,42H2
InChIKeyFOVKYBQFLOGRNF-UHFFFAOYSA-N
XLogP13.57
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.06
LogP ≤ 513.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-N-cyclohexa-1,3-dien-1-yl-2-N,11-N,11-N,5,7,8-hexakis-phenyl-1,2,6,7-tetrahydrotriphenylene-2,11-diamine with MolForge

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Launch Full Analysis

Related Compounds

N-(8-cyclohexa-1,3-dien-1-yl-5,6-diphenyl-6,7-dihydrotriphenylen-2-yl)-N-pyrazin-2-ylpyrazin-2-amine
CID 89083759
18-N-cyclohexa-1,3-dien-1-yl-5-N,18-N-di(phenanthren-3-yl)-5-N-phenyl-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,12,15(20),16,18-octaene-5,18-diamine
CID 154471698
2-N-cyclohexa-1,3-dien-1-yl-8-N-phenyl-2-N,8-N-bis[4-(N-(4-phenylphenyl)anilino)phenyl]dibenzofuran-2,8-diamine
CID 135189546
6-N-cyclohexa-1,3-dien-1-yl-3,24-dimethyl-6-N,21-N,21-N-triphenyl-3,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene-6,21-diamine
CID 70923164
N-cyclohexa-1,3-dien-1-yl-N-[4-(2-phenylindol-1-yl)cyclohexa-2,4-dien-1-yl]-4-[4-(N-[4-(2-phenylindol-1-yl)phenyl]anilino)phenyl]aniline
CID 137428152
N-cyclohexa-1,3-dien-1-yl-N-phenyl-4-(10-phenylanthracen-9-yl)aniline
CID 143438550
12-N-cyclohexa-1,3-dien-1-yl-6-N,6-N,12-N-triphenyl-3,4-dihydrochrysene-6,12-diamine
CID 89065106
5-N-dibenzofuran-3-yl-18-N,18-N-diphenyl-5-N-(2-phenylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-5,18-diamine
CID 121275470
N-cyclohexa-2,4-dien-1-yl-N-phenyl-4-[10-[4-(N-phenylanilino)phenyl]-3,4-dihydroanthracen-9-yl]aniline
CID 71012747
6-N-cyclohexa-1,3-dien-1-yl-2-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-9,10-dinaphthalen-1-yl-2-N-phenyl-6-N-(4-phenylcyclohexa-1,5-dien-1-yl)anthracene-2,6-diamine
CID 89152667
2-N-cyclohexa-1,3-dien-1-yl-9-(2,3-dihydronaphthalen-1-yl)-10-naphthalen-1-yl-6-N-phenyl-6-N-(4-phenylcyclohexa-1,5-dien-1-yl)-2-N-(4-phenylphenyl)anthracene-2,6-diamine
CID 89189708
1-N-cyclohexa-1,3-dien-1-yl-6-N-cyclohexa-2,4-dien-1-yl-1-N,6-N-diphenyl-4,5-dihydropyrene-1,6-diamine
CID 89097008

Frequently Asked Questions

What is the IUPAC name of 2-N-cyclohexa-1,3-dien-1-yl-2-N,11-N,11-N,5,7,8-hexakis-phenyl-1,2,6,7-tetrahydrotriphenylene-2,11-diamine?
The IUPAC name of 2-N-cyclohexa-1,3-dien-1-yl-2-N,11-N,11-N,5,7,8-hexakis-phenyl-1,2,6,7-tetrahydrotriphenylene-2,11-diamine (CID 70902486) is 2-N-cyclohexa-1,3-dien-1-yl-2-N,11-N,11-N,5,7,8-hexakis-phenyl-1,2,6,7-tetrahydrotriphenylene-2,11-diamine.
What is the SMILES notation for 2-N-cyclohexa-1,3-dien-1-yl-2-N,11-N,11-N,5,7,8-hexakis-phenyl-1,2,6,7-tetrahydrotriphenylene-2,11-diamine?
The canonical SMILES for 2-N-cyclohexa-1,3-dien-1-yl-2-N,11-N,11-N,5,7,8-hexakis-phenyl-1,2,6,7-tetrahydrotriphenylene-2,11-diamine is C1=CCCC(N(c2ccccc2)C2C=Cc3c(c4cc(N(c5ccccc5)c5ccccc5)ccc4c4c3=C(c3ccccc3)CC(c3ccccc3)C=4c3ccccc3)C2)=C1.
What is the InChIKey of 2-N-cyclohexa-1,3-dien-1-yl-2-N,11-N,11-N,5,7,8-hexakis-phenyl-1,2,6,7-tetrahydrotriphenylene-2,11-diamine?
The InChIKey is FOVKYBQFLOGRNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H48N2/c1-8-22-43(23-9-1)54-42-55(44-24-10-2-11-25-44)59-52-38-36-50(61(46-28-14-4-15-29-46)47-30-16-5-17-31-47)40-56(52)57-41-51(37-39-53(57)60(59)58(54)45-26-12-3-13-27-45)62(48-32-18-6-19-33-48)49-34-20-7-21-35-49/h1-16,18-30,32-39,41,50,54H,17,31,40,42H2.
What are the key properties of 2-N-cyclohexa-1,3-dien-1-yl-2-N,11-N,11-N,5,7,8-hexakis-phenyl-1,2,6,7-tetrahydrotriphenylene-2,11-diamine?
2-N-cyclohexa-1,3-dien-1-yl-2-N,11-N,11-N,5,7,8-hexakis-phenyl-1,2,6,7-tetrahydrotriphenylene-2,11-diamine has a molecular weight of 797.06 g/mol, XLogP of 13.57, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-cyclohexa-1,3-dien-1-yl-2-N,11-N,11-N,5,7,8-hexakis-phenyl-1,2,6,7-tetrahydrotriphenylene-2,11-diamine is sourced from PubChem (CID 70902486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).