(1Z,6Z,12Z,14Z,17E)-7,17-bis(3,4-dimethoxy-5-methylphenyl)-2-[4-(methylamino)phenyl]-12-(3,4,5-trimethylphenyl)-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1,3(23),4,6,8,10,12,14,17,19-decaen-13-amine;ethane

C56H61N5O4 — CID 142318006

IUPAC(1Z,6Z,12Z,14Z,17E)-7,17-bis(3,4-dimethoxy-5-methylphenyl)-2-[4-(methylamino)phenyl]-12-(3,4,5-trimethylphenyl)-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1,3(23),4,6,8,10,12,14,17,19-decaen-13-amine;ethane
SMILESCC.CNc1ccc(/C2=c3\cc/c([nH]3)=C(\c3cc(C)c(OC)c(OC)c3)C/C=C\C(N)=C(/c3cc(C)c(C)c(C)c3)c3ccc([nH]3)/C(c3cc(C)c(OC)c(OC)c3)=C3/C=CC2=N3)cc1
InChIInChI=1S/C54H55N5O4.C2H6/c1-30-24-37(25-31(2)34(30)5)50-41(55)13-11-12-40(36-26-32(3)53(62-9)48(28-36)60-7)42-18-19-44(57-42)51(35-14-16-39(56-6)17-15-35)45-22-23-47(59-45)52(46-21-20-43(50)58-46)38-27-33(4)54(63-10)49(29-38)61-8;1-2/h11,13-29,56-58H,12,55H2,1-10H3;1-2H3/b13-11-,42-40+,50-41-,51-44-,52-47-;
InChIKeyGMYWCLJDQCHYBA-FWBJPALQSA-N
MW868.13 g/mol
LogP10.53
Rot. Bonds9

About (1Z,6Z,12Z,14Z,17E)-7,17-bis(3,4-dimethoxy-5-methylphenyl)-2-[4-(methylamino)phenyl]-12-(3,4,5-trimethylphenyl)-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1,3(23),4,6,8,10,12,14,17,19-decaen-13-amine;ethane

(1Z,6Z,12Z,14Z,17E)-7,17-bis(3,4-dimethoxy-5-methylphenyl)-2-[4-(methylamino)phenyl]-12-(3,4,5-trimethylphenyl)-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1,3(23),4,6,8,10,12,14,17,19-decaen-13-amine;ethane (PubChem CID 142318006) has the molecular formula C56H61N5O4 and a molecular weight of 868.13 g/mol. Its IUPAC name is (1Z,6Z,12Z,14Z,17E)-7,17-bis(3,4-dimethoxy-5-methylphenyl)-2-[4-(methylamino)phenyl]-12-(3,4,5-trimethylphenyl)-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1,3(23),4,6,8,10,12,14,17,19-decaen-13-amine;ethane.

Molecular Properties

Compound Name(1Z,6Z,12Z,14Z,17E)-7,17-bis(3,4-dimethoxy-5-methylphenyl)-2-[4-(methylamino)phenyl]-12-(3,4,5-trimethylphenyl)-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1,3(23),4,6,8,10,12,14,17,19-decaen-13-amine;ethane
PubChem CID142318006
Molecular FormulaC56H61N5O4
Molecular Weight868.13 g/mol
Exact Mass867.47
IUPAC Name(1Z,6Z,12Z,14Z,17E)-7,17-bis(3,4-dimethoxy-5-methylphenyl)-2-[4-(methylamino)phenyl]-12-(3,4,5-trimethylphenyl)-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1,3(23),4,6,8,10,12,14,17,19-decaen-13-amine;ethane
SMILESCC.CNc1ccc(/C2=c3\cc/c([nH]3)=C(\c3cc(C)c(OC)c(OC)c3)C/C=C\C(N)=C(/c3cc(C)c(C)c(C)c3)c3ccc([nH]3)/C(c3cc(C)c(OC)c(OC)c3)=C3/C=CC2=N3)cc1
InChIInChI=1S/C54H55N5O4.C2H6/c1-30-24-37(25-31(2)34(30)5)50-41(55)13-11-12-40(36-26-32(3)53(62-9)48(28-36)60-7)42-18-19-44(57-42)51(35-14-16-39(56-6)17-15-35)45-22-23-47(59-45)52(46-21-20-43(50)58-46)38-27-33(4)54(63-10)49(29-38)61-8;1-2/h11,13-29,56-58H,12,55H2,1-10H3;1-2H3/b13-11-,42-40+,50-41-,51-44-,52-47-;
InChIKeyGMYWCLJDQCHYBA-FWBJPALQSA-N
XLogP10.53
TPSA118.91 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500868.13
LogP ≤ 510.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (1Z,6Z,12Z,14Z,17E)-7,17-bis(3,4-dimethoxy-5-methylphenyl)-2-[4-(methylamino)phenyl]-12-(3,4,5-trimethylphenyl)-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1,3(23),4,6,8,10,12,14,17,19-decaen-13-amine;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1Z,6Z,12Z,14Z,17E)-7,17-bis(3,4-dimethoxy-5-methylphenyl)-2-[4-(methylamino)phenyl]-12-(3,4,5-trimethylphenyl)-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1,3(23),4,6,8,10,12,14,17,19-decaen-13-amine;ethane?
The IUPAC name of (1Z,6Z,12Z,14Z,17E)-7,17-bis(3,4-dimethoxy-5-methylphenyl)-2-[4-(methylamino)phenyl]-12-(3,4,5-trimethylphenyl)-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1,3(23),4,6,8,10,12,14,17,19-decaen-13-amine;ethane (CID 142318006) is (1Z,6Z,12Z,14Z,17E)-7,17-bis(3,4-dimethoxy-5-methylphenyl)-2-[4-(methylamino)phenyl]-12-(3,4,5-trimethylphenyl)-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1,3(23),4,6,8,10,12,14,17,19-decaen-13-amine;ethane.
What is the SMILES notation for (1Z,6Z,12Z,14Z,17E)-7,17-bis(3,4-dimethoxy-5-methylphenyl)-2-[4-(methylamino)phenyl]-12-(3,4,5-trimethylphenyl)-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1,3(23),4,6,8,10,12,14,17,19-decaen-13-amine;ethane?
The canonical SMILES for (1Z,6Z,12Z,14Z,17E)-7,17-bis(3,4-dimethoxy-5-methylphenyl)-2-[4-(methylamino)phenyl]-12-(3,4,5-trimethylphenyl)-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1,3(23),4,6,8,10,12,14,17,19-decaen-13-amine;ethane is CC.CNc1ccc(/C2=c3\cc/c([nH]3)=C(\c3cc(C)c(OC)c(OC)c3)C/C=C\C(N)=C(/c3cc(C)c(C)c(C)c3)c3ccc([nH]3)/C(c3cc(C)c(OC)c(OC)c3)=C3/C=CC2=N3)cc1.
What is the InChIKey of (1Z,6Z,12Z,14Z,17E)-7,17-bis(3,4-dimethoxy-5-methylphenyl)-2-[4-(methylamino)phenyl]-12-(3,4,5-trimethylphenyl)-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1,3(23),4,6,8,10,12,14,17,19-decaen-13-amine;ethane?
The InChIKey is GMYWCLJDQCHYBA-FWBJPALQSA-N. The full InChI is InChI=1S/C54H55N5O4.C2H6/c1-30-24-37(25-31(2)34(30)5)50-41(55)13-11-12-40(36-26-32(3)53(62-9)48(28-36)60-7)42-18-19-44(57-42)51(35-14-16-39(56-6)17-15-35)45-22-23-47(59-45)52(46-21-20-43(50)58-46)38-27-33(4)54(63-10)49(29-38)61-8;1-2/h11,13-29,56-58H,12,55H2,1-10H3;1-2H3/b13-11-,42-40+,50-41-,51-44-,52-47-;.
What are the key properties of (1Z,6Z,12Z,14Z,17E)-7,17-bis(3,4-dimethoxy-5-methylphenyl)-2-[4-(methylamino)phenyl]-12-(3,4,5-trimethylphenyl)-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1,3(23),4,6,8,10,12,14,17,19-decaen-13-amine;ethane?
(1Z,6Z,12Z,14Z,17E)-7,17-bis(3,4-dimethoxy-5-methylphenyl)-2-[4-(methylamino)phenyl]-12-(3,4,5-trimethylphenyl)-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1,3(23),4,6,8,10,12,14,17,19-decaen-13-amine;ethane has a molecular weight of 868.13 g/mol, XLogP of 10.53, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,6Z,12Z,14Z,17E)-7,17-bis(3,4-dimethoxy-5-methylphenyl)-2-[4-(methylamino)phenyl]-12-(3,4,5-trimethylphenyl)-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1,3(23),4,6,8,10,12,14,17,19-decaen-13-amine;ethane is sourced from PubChem (CID 142318006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).