2-methyl-4-[3-methyl-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-N,N-bis(4-methylphenyl)aniline;2,11,37,39,40-pentazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene

C77H61N7 — CID 162201586

IUPAC2-methyl-4-[3-methyl-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-N,N-bis(4-methylphenyl)aniline;2,11,37,39,40-pentazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
SMILESC1=C2\C/C(=C\C3=N/C(=N\c4[nH]c(c5ccccc45)/N=C4\N=C/1c1ccccc14)c1ccccc13)c1ccccc12.Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ccc(N(c4ccc(C)cc4)c4ccc(C)cc4)c(C)c3)cc2C)cc1
InChIInChI=1S/C42H40N2.C35H21N5/c1-29-7-17-37(18-8-29)43(38-19-9-30(2)10-20-38)41-25-15-35(27-33(41)5)36-16-26-42(34(6)28-36)44(39-21-11-31(3)12-22-39)40-23-13-32(4)14-24-40;1-2-10-23-21-17-20(22(23)9-1)18-30-24-11-3-5-13-26(24)32(36-30)38-34-28-15-7-8-16-29(28)35(40-34)39-33-27-14-6-4-12-25(27)31(19-21)37-33/h7-28H,1-6H3;1-16,18-19H,17H2,(H,36,37,38,39,40)
InChIKeyZRQSKUWOYXTVCW-UHFFFAOYSA-N
MW1084.38 g/mol
LogP19.96
Rot. Bonds7

About 2-methyl-4-[3-methyl-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-N,N-bis(4-methylphenyl)aniline;2,11,37,39,40-pentazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene

2-methyl-4-[3-methyl-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-N,N-bis(4-methylphenyl)aniline;2,11,37,39,40-pentazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene (PubChem CID 162201586) has the molecular formula C77H61N7 and a molecular weight of 1084.38 g/mol. Its IUPAC name is 2-methyl-4-[3-methyl-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-N,N-bis(4-methylphenyl)aniline;2,11,37,39,40-pentazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene.

Molecular Properties

Compound Name2-methyl-4-[3-methyl-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-N,N-bis(4-methylphenyl)aniline;2,11,37,39,40-pentazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
PubChem CID162201586
Molecular FormulaC77H61N7
Molecular Weight1084.38 g/mol
Exact Mass1083.50
IUPAC Name2-methyl-4-[3-methyl-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-N,N-bis(4-methylphenyl)aniline;2,11,37,39,40-pentazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
SMILESC1=C2\C/C(=C\C3=N/C(=N\c4[nH]c(c5ccccc45)/N=C4\N=C/1c1ccccc14)c1ccccc13)c1ccccc12.Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ccc(N(c4ccc(C)cc4)c4ccc(C)cc4)c(C)c3)cc2C)cc1
InChIInChI=1S/C42H40N2.C35H21N5/c1-29-7-17-37(18-8-29)43(38-19-9-30(2)10-20-38)41-25-15-35(27-33(41)5)36-16-26-42(34(6)28-36)44(39-21-11-31(3)12-22-39)40-23-13-32(4)14-24-40;1-2-10-23-21-17-20(22(23)9-1)18-30-24-11-3-5-13-26(24)32(36-30)38-34-28-15-7-8-16-29(28)35(40-34)39-33-27-14-6-4-12-25(27)31(19-21)37-33/h7-28H,1-6H3;1-16,18-19H,17H2,(H,36,37,38,39,40)
InChIKeyZRQSKUWOYXTVCW-UHFFFAOYSA-N
XLogP19.96
TPSA71.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001084.38
LogP ≤ 519.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-methyl-4-[3-methyl-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-N,N-bis(4-methylphenyl)aniline;2,11,37,39,40-pentazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene with MolForge

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Related Compounds

2-methyl-4-[3-methyl-4-(4-methyl-N-(4-phenylphenyl)anilino)phenyl]-N,N-bis(4-methylphenyl)aniline
CID 71277286
2-methyl-4-phenyl-N,N-bis(4-phenylphenyl)aniline
CID 90277832
N,2-dimethyl-4-[3-methyl-4-(N-(4-methylphenyl)anilino)phenyl]-N-phenylaniline
CID 58038455
N-[4-[4-(N-(2,6-diphenylphenyl)anilino)-3-methylphenyl]-2-methylphenyl]-N,2,6-triphenylaniline
CID 121322665
N-[4-[4-(N-fluoranthen-3-yl-4-methylanilino)phenyl]phenyl]-N-(4-methylphenyl)fluoranthen-3-amine
CID 58903856
3-N-[4-[4-(N-[3-(diethylamino)phenyl]-4-methylanilino)-3-methylphenyl]-2-methylphenyl]-1-N,1-N-diethyl-3-N-(4-methylphenyl)benzene-1,3-diamine
CID 20761203
N,N-diethyl-2-methyl-4-[3-methyl-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]aniline
CID 20761159
2-methyl-N-[4-[4-[N-(2-methylphenyl)-4-(4-phenylphenyl)anilino]phenyl]phenyl]-4-naphthalen-1-yl-N-phenylaniline
CID 59469991
1-N,6-N-bis(4-methylphenyl)-1-N,6-N-bis(2-methyl-4-phenylphenyl)pyrene-1,6-diamine
CID 129062606
N-[4-[4-(2,4-dimethyl-N-[3-[2-methyl-5-(4-methyl-N-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]phenyl]-2,4-dimethyl-N-phenylaniline
CID 146251465
2-methyl-N-[2-methyl-4-[3-methyl-4-(N-(2-methyl-6-naphthalen-1-ylphenyl)-4-phenylanilino)phenyl]phenyl]-6-naphthalen-1-yl-N-(4-phenylphenyl)aniline
CID 121323094
2-N,7-N-bis(2-methyl-4-phenylphenyl)-2-N,7-N-diphenylpyrene-2,7-diamine
CID 129062954

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[3-methyl-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-N,N-bis(4-methylphenyl)aniline;2,11,37,39,40-pentazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene?
The IUPAC name of 2-methyl-4-[3-methyl-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-N,N-bis(4-methylphenyl)aniline;2,11,37,39,40-pentazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene (CID 162201586) is 2-methyl-4-[3-methyl-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-N,N-bis(4-methylphenyl)aniline;2,11,37,39,40-pentazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene.
What is the SMILES notation for 2-methyl-4-[3-methyl-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-N,N-bis(4-methylphenyl)aniline;2,11,37,39,40-pentazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene?
The canonical SMILES for 2-methyl-4-[3-methyl-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-N,N-bis(4-methylphenyl)aniline;2,11,37,39,40-pentazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene is C1=C2\C/C(=C\C3=N/C(=N\c4[nH]c(c5ccccc45)/N=C4\N=C/1c1ccccc14)c1ccccc13)c1ccccc12.Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ccc(N(c4ccc(C)cc4)c4ccc(C)cc4)c(C)c3)cc2C)cc1.
What is the InChIKey of 2-methyl-4-[3-methyl-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-N,N-bis(4-methylphenyl)aniline;2,11,37,39,40-pentazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene?
The InChIKey is ZRQSKUWOYXTVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40N2.C35H21N5/c1-29-7-17-37(18-8-29)43(38-19-9-30(2)10-20-38)41-25-15-35(27-33(41)5)36-16-26-42(34(6)28-36)44(39-21-11-31(3)12-22-39)40-23-13-32(4)14-24-40;1-2-10-23-21-17-20(22(23)9-1)18-30-24-11-3-5-13-26(24)32(36-30)38-34-28-15-7-8-16-29(28)35(40-34)39-33-27-14-6-4-12-25(27)31(19-21)37-33/h7-28H,1-6H3;1-16,18-19H,17H2,(H,36,37,38,39,40).
What are the key properties of 2-methyl-4-[3-methyl-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-N,N-bis(4-methylphenyl)aniline;2,11,37,39,40-pentazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene?
2-methyl-4-[3-methyl-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-N,N-bis(4-methylphenyl)aniline;2,11,37,39,40-pentazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene has a molecular weight of 1084.38 g/mol, XLogP of 19.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[3-methyl-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-N,N-bis(4-methylphenyl)aniline;2,11,37,39,40-pentazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene is sourced from PubChem (CID 162201586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).