3,4-diethylaniline;N-(3,4-diethylphenyl)-N-(3,4-dimethylphenyl)-12,12,24,25,30,30-hexamethylpentacyclo[17.10.1.03,15.05,13.06,11]triaconta-1(29),2,4,6(11),7,9,13,15,17,19,21,23,25,27-tetradecaen-9-amine

C64H72N2 — CID 143938035

IUPAC3,4-diethylaniline;N-(3,4-diethylphenyl)-N-(3,4-dimethylphenyl)-12,12,24,25,30,30-hexamethylpentacyclo[17.10.1.03,15.05,13.06,11]triaconta-1(29),2,4,6(11),7,9,13,15,17,19,21,23,25,27-tetradecaen-9-amine
SMILESCCc1ccc(N(c2ccc(C)c(C)c2)c2ccc3c(c2)C(C)(C)c2cc4/c(cc2-3)=C\C2=C\C=C\C=C(C)/C(C)=C/C=C/C=C(/C=C\C=4)C2(C)C)cc1CC.CCc1ccc(N)cc1CC
InChIInChI=1S/C54H57N.C10H15N/c1-11-40-25-27-47(32-41(40)12-2)55(46-26-24-38(5)39(6)30-46)48-28-29-49-50-33-43-31-45-22-16-14-19-37(4)36(3)18-13-15-21-44(53(45,7)8)23-17-20-42(43)34-51(50)54(9,10)52(49)35-48;1-3-8-5-6-10(11)7-9(8)4-2/h13-35H,11-12H2,1-10H3;5-7H,3-4,11H2,1-2H3/b15-13+,16-14+,18-13+,19-14-,20-17-,21-15-,22-16+,23-17-,36-18+,37-19-,37-36+,42-20-,43-31-,44-21-,44-23-,45-22-,45-31-;
InChIKeyXPFJCWIUYIAZOY-QWOYWNKGSA-N
MW869.29 g/mol
LogP15.63
Rot. Bonds7

About 3,4-diethylaniline;N-(3,4-diethylphenyl)-N-(3,4-dimethylphenyl)-12,12,24,25,30,30-hexamethylpentacyclo[17.10.1.03,15.05,13.06,11]triaconta-1(29),2,4,6(11),7,9,13,15,17,19,21,23,25,27-tetradecaen-9-amine

3,4-diethylaniline;N-(3,4-diethylphenyl)-N-(3,4-dimethylphenyl)-12,12,24,25,30,30-hexamethylpentacyclo[17.10.1.03,15.05,13.06,11]triaconta-1(29),2,4,6(11),7,9,13,15,17,19,21,23,25,27-tetradecaen-9-amine (PubChem CID 143938035) has the molecular formula C64H72N2 and a molecular weight of 869.29 g/mol. Its IUPAC name is 3,4-diethylaniline;N-(3,4-diethylphenyl)-N-(3,4-dimethylphenyl)-12,12,24,25,30,30-hexamethylpentacyclo[17.10.1.03,15.05,13.06,11]triaconta-1(29),2,4,6(11),7,9,13,15,17,19,21,23,25,27-tetradecaen-9-amine.

Molecular Properties

Compound Name3,4-diethylaniline;N-(3,4-diethylphenyl)-N-(3,4-dimethylphenyl)-12,12,24,25,30,30-hexamethylpentacyclo[17.10.1.03,15.05,13.06,11]triaconta-1(29),2,4,6(11),7,9,13,15,17,19,21,23,25,27-tetradecaen-9-amine
PubChem CID143938035
Molecular FormulaC64H72N2
Molecular Weight869.29 g/mol
Exact Mass868.57
IUPAC Name3,4-diethylaniline;N-(3,4-diethylphenyl)-N-(3,4-dimethylphenyl)-12,12,24,25,30,30-hexamethylpentacyclo[17.10.1.03,15.05,13.06,11]triaconta-1(29),2,4,6(11),7,9,13,15,17,19,21,23,25,27-tetradecaen-9-amine
SMILESCCc1ccc(N(c2ccc(C)c(C)c2)c2ccc3c(c2)C(C)(C)c2cc4/c(cc2-3)=C\C2=C\C=C\C=C(C)/C(C)=C/C=C/C=C(/C=C\C=4)C2(C)C)cc1CC.CCc1ccc(N)cc1CC
InChIInChI=1S/C54H57N.C10H15N/c1-11-40-25-27-47(32-41(40)12-2)55(46-26-24-38(5)39(6)30-46)48-28-29-49-50-33-43-31-45-22-16-14-19-37(4)36(3)18-13-15-21-44(53(45,7)8)23-17-20-42(43)34-51(50)54(9,10)52(49)35-48;1-3-8-5-6-10(11)7-9(8)4-2/h13-35H,11-12H2,1-10H3;5-7H,3-4,11H2,1-2H3/b15-13+,16-14+,18-13+,19-14-,20-17-,21-15-,22-16+,23-17-,36-18+,37-19-,37-36+,42-20-,43-31-,44-21-,44-23-,45-22-,45-31-;
InChIKeyXPFJCWIUYIAZOY-QWOYWNKGSA-N
XLogP15.63
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.29
LogP ≤ 515.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,4-diethylaniline;N-(3,4-diethylphenyl)-N-(3,4-dimethylphenyl)-12,12,24,25,30,30-hexamethylpentacyclo[17.10.1.03,15.05,13.06,11]triaconta-1(29),2,4,6(11),7,9,13,15,17,19,21,23,25,27-tetradecaen-9-amine with MolForge

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Related Compounds

6-N,18-N-bis(3,4-diethylphenyl)-6-N,18-N-bis(3,4-dimethylphenyl)-9,9,21,21-tetramethylhexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),18,23-decaene-6,18-diamine
CID 143938212
6,6,12,12-tetramethyl-2-N,2-N,8-N,8-N-tetrakis(4-methylphenyl)indeno[1,2-b]fluorene-2,8-diamine
CID 59800971
2-N',7-N'-bis(3,4-diethylphenyl)-2-N',7-N'-bis(3,4-dimethylphenyl)spiro[3,4-dihydrofluorene-9,9'-fluorene]-2',7'-diamine
CID 143938080
9,9-dimethylfluorene-2,6-diamine
CID 156512652
2-N,2-N,8-N,8-N-tetrakis(3,4-dimethylphenyl)-4,6,6,10,12,12-hexamethylindeno[1,2-b]fluorene-2,8-diamine
CID 58232252
2-[4-(N-(9,9-dimethylfluoren-2-yl)-3,4-dimethylanilino)phenyl]ethyl prop-2-enoate
CID 170007475
2-N,2-N,2-N',2-N',7-N',7-N'-hexakis(4-methylphenyl)-9,9'-spirobi[fluorene]-2,2',7,7'-tetramine
CID 138571645
N,N-bis(9,9-dimethylfluoren-3-yl)-7,9,9-trimethylfluoren-2-amine
CID 163882146
N-[4-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]phenyl]-N-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-amine;1-N,1-N,4-N,4-N-tetrakis(9,9-dimethylfluoren-2-yl)-2-methylbenzene-1,4-diamine
CID 158320623
8,8,13,13-tetramethyl-5-N,5-N,16-N,16-N-tetraphenylhexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1(23),2(7),3,5,9,11,14(19),15,17,20(24),21-undecaene-5,16-diamine
CID 59181773
N-[4-[4-(N-[3-ethyl-4-(2-ethylphenyl)phenyl]-4-phenylanilino)phenyl]phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 156525007
N,N-bis(3,4-dimethylphenyl)-9,9-diethylfluoren-2-amine
CID 20685715

Frequently Asked Questions

What is the IUPAC name of 3,4-diethylaniline;N-(3,4-diethylphenyl)-N-(3,4-dimethylphenyl)-12,12,24,25,30,30-hexamethylpentacyclo[17.10.1.03,15.05,13.06,11]triaconta-1(29),2,4,6(11),7,9,13,15,17,19,21,23,25,27-tetradecaen-9-amine?
The IUPAC name of 3,4-diethylaniline;N-(3,4-diethylphenyl)-N-(3,4-dimethylphenyl)-12,12,24,25,30,30-hexamethylpentacyclo[17.10.1.03,15.05,13.06,11]triaconta-1(29),2,4,6(11),7,9,13,15,17,19,21,23,25,27-tetradecaen-9-amine (CID 143938035) is 3,4-diethylaniline;N-(3,4-diethylphenyl)-N-(3,4-dimethylphenyl)-12,12,24,25,30,30-hexamethylpentacyclo[17.10.1.03,15.05,13.06,11]triaconta-1(29),2,4,6(11),7,9,13,15,17,19,21,23,25,27-tetradecaen-9-amine.
What is the SMILES notation for 3,4-diethylaniline;N-(3,4-diethylphenyl)-N-(3,4-dimethylphenyl)-12,12,24,25,30,30-hexamethylpentacyclo[17.10.1.03,15.05,13.06,11]triaconta-1(29),2,4,6(11),7,9,13,15,17,19,21,23,25,27-tetradecaen-9-amine?
The canonical SMILES for 3,4-diethylaniline;N-(3,4-diethylphenyl)-N-(3,4-dimethylphenyl)-12,12,24,25,30,30-hexamethylpentacyclo[17.10.1.03,15.05,13.06,11]triaconta-1(29),2,4,6(11),7,9,13,15,17,19,21,23,25,27-tetradecaen-9-amine is CCc1ccc(N(c2ccc(C)c(C)c2)c2ccc3c(c2)C(C)(C)c2cc4/c(cc2-3)=C\C2=C\C=C\C=C(C)/C(C)=C/C=C/C=C(/C=C\C=4)C2(C)C)cc1CC.CCc1ccc(N)cc1CC.
What is the InChIKey of 3,4-diethylaniline;N-(3,4-diethylphenyl)-N-(3,4-dimethylphenyl)-12,12,24,25,30,30-hexamethylpentacyclo[17.10.1.03,15.05,13.06,11]triaconta-1(29),2,4,6(11),7,9,13,15,17,19,21,23,25,27-tetradecaen-9-amine?
The InChIKey is XPFJCWIUYIAZOY-QWOYWNKGSA-N. The full InChI is InChI=1S/C54H57N.C10H15N/c1-11-40-25-27-47(32-41(40)12-2)55(46-26-24-38(5)39(6)30-46)48-28-29-49-50-33-43-31-45-22-16-14-19-37(4)36(3)18-13-15-21-44(53(45,7)8)23-17-20-42(43)34-51(50)54(9,10)52(49)35-48;1-3-8-5-6-10(11)7-9(8)4-2/h13-35H,11-12H2,1-10H3;5-7H,3-4,11H2,1-2H3/b15-13+,16-14+,18-13+,19-14-,20-17-,21-15-,22-16+,23-17-,36-18+,37-19-,37-36+,42-20-,43-31-,44-21-,44-23-,45-22-,45-31-;.
What are the key properties of 3,4-diethylaniline;N-(3,4-diethylphenyl)-N-(3,4-dimethylphenyl)-12,12,24,25,30,30-hexamethylpentacyclo[17.10.1.03,15.05,13.06,11]triaconta-1(29),2,4,6(11),7,9,13,15,17,19,21,23,25,27-tetradecaen-9-amine?
3,4-diethylaniline;N-(3,4-diethylphenyl)-N-(3,4-dimethylphenyl)-12,12,24,25,30,30-hexamethylpentacyclo[17.10.1.03,15.05,13.06,11]triaconta-1(29),2,4,6(11),7,9,13,15,17,19,21,23,25,27-tetradecaen-9-amine has a molecular weight of 869.29 g/mol, XLogP of 15.63, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diethylaniline;N-(3,4-diethylphenyl)-N-(3,4-dimethylphenyl)-12,12,24,25,30,30-hexamethylpentacyclo[17.10.1.03,15.05,13.06,11]triaconta-1(29),2,4,6(11),7,9,13,15,17,19,21,23,25,27-tetradecaen-9-amine is sourced from PubChem (CID 143938035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).