(9E,17Z)-8-azapentacyclo[17.8.0.02,7.011,16.022,27]heptacosa-1(19),2,4,6,9,11,13,15,17,20,22(27),25-dodecaene;ethane;N-methyl-N-phenyl-4-(4-phenylphenyl)aniline

C53H48N2 — CID 145362249

IUPAC(9E,17Z)-8-azapentacyclo[17.8.0.02,7.011,16.022,27]heptacosa-1(19),2,4,6,9,11,13,15,17,20,22(27),25-dodecaene;ethane;N-methyl-N-phenyl-4-(4-phenylphenyl)aniline
SMILESC1=Cc2c(ccc3c2-c2ccccc2N/C=C\c2ccccc2/C=C\3)CC1.CC.CN(c1ccccc1)c1ccc(-c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C26H21N.C25H21N.C2H6/c1-2-8-20-17-18-27-25-12-6-5-11-24(25)26-22(15-13-19(20)7-1)16-14-21-9-3-4-10-23(21)26;1-26(24-10-6-3-7-11-24)25-18-16-23(17-19-25)22-14-12-21(13-15-22)20-8-4-2-5-9-20;1-2/h1-2,4-8,10-18,27H,3,9H2;2-19H,1H3;1-2H3/b15-13-,18-17-;;
InChIKeyUVWMAIZQZQFVPA-DLLFZMCFSA-N
MW712.98 g/mol
LogP14.69
Rot. Bonds4

About (9E,17Z)-8-azapentacyclo[17.8.0.02,7.011,16.022,27]heptacosa-1(19),2,4,6,9,11,13,15,17,20,22(27),25-dodecaene;ethane;N-methyl-N-phenyl-4-(4-phenylphenyl)aniline

(9E,17Z)-8-azapentacyclo[17.8.0.02,7.011,16.022,27]heptacosa-1(19),2,4,6,9,11,13,15,17,20,22(27),25-dodecaene;ethane;N-methyl-N-phenyl-4-(4-phenylphenyl)aniline (PubChem CID 145362249) has the molecular formula C53H48N2 and a molecular weight of 712.98 g/mol. Its IUPAC name is (9E,17Z)-8-azapentacyclo[17.8.0.02,7.011,16.022,27]heptacosa-1(19),2,4,6,9,11,13,15,17,20,22(27),25-dodecaene;ethane;N-methyl-N-phenyl-4-(4-phenylphenyl)aniline.

Molecular Properties

Compound Name(9E,17Z)-8-azapentacyclo[17.8.0.02,7.011,16.022,27]heptacosa-1(19),2,4,6,9,11,13,15,17,20,22(27),25-dodecaene;ethane;N-methyl-N-phenyl-4-(4-phenylphenyl)aniline
PubChem CID145362249
Molecular FormulaC53H48N2
Molecular Weight712.98 g/mol
Exact Mass712.38
IUPAC Name(9E,17Z)-8-azapentacyclo[17.8.0.02,7.011,16.022,27]heptacosa-1(19),2,4,6,9,11,13,15,17,20,22(27),25-dodecaene;ethane;N-methyl-N-phenyl-4-(4-phenylphenyl)aniline
SMILESC1=Cc2c(ccc3c2-c2ccccc2N/C=C\c2ccccc2/C=C\3)CC1.CC.CN(c1ccccc1)c1ccc(-c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C26H21N.C25H21N.C2H6/c1-2-8-20-17-18-27-25-12-6-5-11-24(25)26-22(15-13-19(20)7-1)16-14-21-9-3-4-10-23(21)26;1-26(24-10-6-3-7-11-24)25-18-16-23(17-19-25)22-14-12-21(13-15-22)20-8-4-2-5-9-20;1-2/h1-2,4-8,10-18,27H,3,9H2;2-19H,1H3;1-2H3/b15-13-,18-17-;;
InChIKeyUVWMAIZQZQFVPA-DLLFZMCFSA-N
XLogP14.69
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.98
LogP ≤ 514.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (9E,17Z)-8-azapentacyclo[17.8.0.02,7.011,16.022,27]heptacosa-1(19),2,4,6,9,11,13,15,17,20,22(27),25-dodecaene;ethane;N-methyl-N-phenyl-4-(4-phenylphenyl)aniline with MolForge

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Related Compounds

N-methyl-N-(4-phenylphenyl)-7,8-dihydronaphthalen-2-amine
CID 70877215
N-[4-(5,6-dihydronaphthalen-1-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 145390533
4-N-(5,6-dihydronaphthalen-1-yl)-1-N-methyl-1-N-(4-methylphenyl)-4-N-phenylbenzene-1,4-diamine
CID 143685003
N-methyl-N-phenylaniline;N-methyl-4-phenyl-N-(4-phenylphenyl)aniline
CID 157333767
3-[3-(5,6-dihydronaphthalen-1-yl)phenyl]-N-[4-[3-methyl-4-(2-methylphenyl)phenyl]phenyl]-N-[4-(3-phenylphenyl)phenyl]aniline
CID 170022525
N-[4-[7-(9,9-dimethylfluoren-2-yl)-3,4,10-triphenyltriphenylen-1-yl]phenyl]-N-phenyl-5,6-dihydronaphthalen-1-amine
CID 89083660
N,7-diphenyl-N-[4-(4-phenylphenyl)phenyl]-3,4-dihydrobenzo[g]carbazol-9-amine
CID 145362267
5-fluoro-6-phenyl-1,2-dihydronaphthalene
CID 170408544
N-[4-[10-(5,6-dihydronaphthalen-1-yl)-2,4,7-triphenyltriphenylen-1-yl]phenyl]-N-phenylnaphthalen-2-amine
CID 89083534
4-[4-(N-methylanilino)phenyl]aniline
CID 21015508
1,1'-biphenyl;N-cyclohexa-1,3-dien-1-yl-N-methylaniline;ethane
CID 145203844
N-methyl-N-phenylaniline;1-methyl-4-(4-phenylphenyl)benzene;1-methyl-4-[4-(4-phenylphenyl)phenyl]benzene;1-methyl-4-[4-[4-(4-phenylphenyl)phenyl]phenyl]benzene
CID 157193805

Frequently Asked Questions

What is the IUPAC name of (9E,17Z)-8-azapentacyclo[17.8.0.02,7.011,16.022,27]heptacosa-1(19),2,4,6,9,11,13,15,17,20,22(27),25-dodecaene;ethane;N-methyl-N-phenyl-4-(4-phenylphenyl)aniline?
The IUPAC name of (9E,17Z)-8-azapentacyclo[17.8.0.02,7.011,16.022,27]heptacosa-1(19),2,4,6,9,11,13,15,17,20,22(27),25-dodecaene;ethane;N-methyl-N-phenyl-4-(4-phenylphenyl)aniline (CID 145362249) is (9E,17Z)-8-azapentacyclo[17.8.0.02,7.011,16.022,27]heptacosa-1(19),2,4,6,9,11,13,15,17,20,22(27),25-dodecaene;ethane;N-methyl-N-phenyl-4-(4-phenylphenyl)aniline.
What is the SMILES notation for (9E,17Z)-8-azapentacyclo[17.8.0.02,7.011,16.022,27]heptacosa-1(19),2,4,6,9,11,13,15,17,20,22(27),25-dodecaene;ethane;N-methyl-N-phenyl-4-(4-phenylphenyl)aniline?
The canonical SMILES for (9E,17Z)-8-azapentacyclo[17.8.0.02,7.011,16.022,27]heptacosa-1(19),2,4,6,9,11,13,15,17,20,22(27),25-dodecaene;ethane;N-methyl-N-phenyl-4-(4-phenylphenyl)aniline is C1=Cc2c(ccc3c2-c2ccccc2N/C=C\c2ccccc2/C=C\3)CC1.CC.CN(c1ccccc1)c1ccc(-c2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of (9E,17Z)-8-azapentacyclo[17.8.0.02,7.011,16.022,27]heptacosa-1(19),2,4,6,9,11,13,15,17,20,22(27),25-dodecaene;ethane;N-methyl-N-phenyl-4-(4-phenylphenyl)aniline?
The InChIKey is UVWMAIZQZQFVPA-DLLFZMCFSA-N. The full InChI is InChI=1S/C26H21N.C25H21N.C2H6/c1-2-8-20-17-18-27-25-12-6-5-11-24(25)26-22(15-13-19(20)7-1)16-14-21-9-3-4-10-23(21)26;1-26(24-10-6-3-7-11-24)25-18-16-23(17-19-25)22-14-12-21(13-15-22)20-8-4-2-5-9-20;1-2/h1-2,4-8,10-18,27H,3,9H2;2-19H,1H3;1-2H3/b15-13-,18-17-;;.
What are the key properties of (9E,17Z)-8-azapentacyclo[17.8.0.02,7.011,16.022,27]heptacosa-1(19),2,4,6,9,11,13,15,17,20,22(27),25-dodecaene;ethane;N-methyl-N-phenyl-4-(4-phenylphenyl)aniline?
(9E,17Z)-8-azapentacyclo[17.8.0.02,7.011,16.022,27]heptacosa-1(19),2,4,6,9,11,13,15,17,20,22(27),25-dodecaene;ethane;N-methyl-N-phenyl-4-(4-phenylphenyl)aniline has a molecular weight of 712.98 g/mol, XLogP of 14.69, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9E,17Z)-8-azapentacyclo[17.8.0.02,7.011,16.022,27]heptacosa-1(19),2,4,6,9,11,13,15,17,20,22(27),25-dodecaene;ethane;N-methyl-N-phenyl-4-(4-phenylphenyl)aniline is sourced from PubChem (CID 145362249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).