3-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-N-cyclohexa-1,5-dien-1-yl-N,5-diphenylaniline

C40H30N2 — CID 144990391

IUPAC3-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-N-cyclohexa-1,5-dien-1-yl-N,5-diphenylaniline
SMILESC1=CC(N(c2ccccc2)c2cc(-c3ccccc3)cc(N3c4ccccc4-c4cccc5cccc3c45)c2)=CCC1
InChIInChI=1S/C40H30N2/c1-4-14-29(15-5-1)31-26-34(41(32-18-6-2-7-19-32)33-20-8-3-9-21-33)28-35(27-31)42-38-24-11-10-22-36(38)37-23-12-16-30-17-13-25-39(42)40(30)37/h1-2,4-8,10-28H,3,9H2
InChIKeyMVWSCRHCOSISIV-UHFFFAOYSA-N
MW538.69 g/mol
LogP11.33
Rot. Bonds5

About 3-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-N-cyclohexa-1,5-dien-1-yl-N,5-diphenylaniline

3-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-N-cyclohexa-1,5-dien-1-yl-N,5-diphenylaniline (PubChem CID 144990391) has the molecular formula C40H30N2 and a molecular weight of 538.69 g/mol. Its IUPAC name is 3-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-N-cyclohexa-1,5-dien-1-yl-N,5-diphenylaniline.

Molecular Properties

Compound Name3-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-N-cyclohexa-1,5-dien-1-yl-N,5-diphenylaniline
PubChem CID144990391
Molecular FormulaC40H30N2
Molecular Weight538.69 g/mol
Exact Mass538.24
IUPAC Name3-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-N-cyclohexa-1,5-dien-1-yl-N,5-diphenylaniline
SMILESC1=CC(N(c2ccccc2)c2cc(-c3ccccc3)cc(N3c4ccccc4-c4cccc5cccc3c45)c2)=CCC1
InChIInChI=1S/C40H30N2/c1-4-14-29(15-5-1)31-26-34(41(32-18-6-2-7-19-32)33-20-8-3-9-21-33)28-35(27-31)42-38-24-11-10-22-36(38)37-23-12-16-30-17-13-25-39(42)40(30)37/h1-2,4-8,10-28H,3,9H2
InChIKeyMVWSCRHCOSISIV-UHFFFAOYSA-N
XLogP11.33
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.69
LogP ≤ 511.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-N-cyclohexa-1,5-dien-1-yl-N,5-diphenylaniline with MolForge

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Related Compounds

N-cyclohexa-1,5-dien-1-yl-4-[4-[N-cyclohexa-1,5-dien-1-yl-4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]anilino]phenyl]-N-phenylaniline
CID 139394363
1-N-dibenzothiophen-2-yl-3-N-dibenzothiophen-3-yl-1-N,3-N-diphenyl-5-[8-(4-phenylphenyl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-5-yl]benzene-1,3-diamine
CID 118532807
N-[4-[4-(8-naphthalen-1-yl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]phenyl]-N,4-diphenylaniline
CID 118532737
1-N-cyclohexa-1,5-dien-1-yl-4-N-[5,8-diphenyl-6,7-bis[4-(N-[4-(N-phenylanilino)phenyl]anilino)phenyl]naphthalen-2-yl]-1-N,4-N-diphenylbenzene-1,4-diamine
CID 163885983
N-cyclohexa-1,5-dien-1-yl-N-phenyl-9-[2-[4-phenyl-6-[2-[3-(N-phenylanilino)carbazol-9-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]carbazol-3-amine
CID 145163384
N-cyclohexa-1,5-dien-1-yl-3-[2-[3-(N-[(3E)-hexa-1,3,5-trien-3-yl]-4-phenylanilino)phenyl]phenyl]-N-(4-phenylphenyl)aniline
CID 145117481
N-phenyl-N,8-bis(3-phenylphenyl)-8-azahexacyclo[17.3.1.02,7.09,22.012,21.015,20]tricosa-1(23),2,4,6,9(22),10,12(21),13,15,17,19-undecaen-16-amine
CID 146497056
6-N-cyclohexa-1,5-dien-1-yl-1-N,1-N,6-N-triphenylpyrene-1,6-diamine
CID 129054725
N-cyclohexa-1,5-dien-1-yl-4-methyl-N-phenylaniline;ethane
CID 144615927
N-cyclohexa-1,3-dien-1-yl-N-cyclohexa-1,5-dien-1-yl-4-[4-(N-cyclohexa-1,5-dien-1-ylanilino)phenyl]aniline
CID 67121499
5-[4-(N-cyclohexa-1,5-dien-1-ylanilino)phenyl]-14,14-dimethyl-8-methylidene-N,N-diphenyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-11-amine
CID 89065451
N,4-diphenyl-N-[4-[3-(14-phenyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-yl)phenyl]phenyl]aniline
CID 129062206

Frequently Asked Questions

What is the IUPAC name of 3-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-N-cyclohexa-1,5-dien-1-yl-N,5-diphenylaniline?
The IUPAC name of 3-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-N-cyclohexa-1,5-dien-1-yl-N,5-diphenylaniline (CID 144990391) is 3-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-N-cyclohexa-1,5-dien-1-yl-N,5-diphenylaniline.
What is the SMILES notation for 3-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-N-cyclohexa-1,5-dien-1-yl-N,5-diphenylaniline?
The canonical SMILES for 3-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-N-cyclohexa-1,5-dien-1-yl-N,5-diphenylaniline is C1=CC(N(c2ccccc2)c2cc(-c3ccccc3)cc(N3c4ccccc4-c4cccc5cccc3c45)c2)=CCC1.
What is the InChIKey of 3-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-N-cyclohexa-1,5-dien-1-yl-N,5-diphenylaniline?
The InChIKey is MVWSCRHCOSISIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30N2/c1-4-14-29(15-5-1)31-26-34(41(32-18-6-2-7-19-32)33-20-8-3-9-21-33)28-35(27-31)42-38-24-11-10-22-36(38)37-23-12-16-30-17-13-25-39(42)40(30)37/h1-2,4-8,10-28H,3,9H2.
What are the key properties of 3-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-N-cyclohexa-1,5-dien-1-yl-N,5-diphenylaniline?
3-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-N-cyclohexa-1,5-dien-1-yl-N,5-diphenylaniline has a molecular weight of 538.69 g/mol, XLogP of 11.33, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-N-cyclohexa-1,5-dien-1-yl-N,5-diphenylaniline is sourced from PubChem (CID 144990391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).