ethane;methyl 4-[(2Z,6Z,11Z)-7,12,17-tripyridin-4-yl-22,23,24,25-tetrazapentacyclo[17.2.1.13,6.18,11.113,16]pentacosa-1(22),2,4,6,8(24),9,11,13,15,17,18,20-dodecaen-2-yl]benzoate

C46H35N7O2 — CID 176946223

IUPACethane;methyl 4-[(2Z,6Z,11Z)-7,12,17-tripyridin-4-yl-22,23,24,25-tetrazapentacyclo[17.2.1.13,6.18,11.113,16]pentacosa-1(22),2,4,6,8(24),9,11,13,15,17,18,20-dodecaen-2-yl]benzoate
SMILESCC.COC(=O)c1ccc(/C2=c3\cc/c([nH]3)=C(\c3ccncc3)C3=N/C(=C(/c4ccncc4)c4ccc([nH]4)C(c4ccncc4)=C=C4C=CC2=N4)C=C3)cc1
InChIInChI=1S/C44H29N7O2.C2H6/c1-53-44(52)31-4-2-28(3-5-31)41-35-7-6-32(48-35)26-33(27-14-20-45-21-15-27)34-8-9-36(49-34)42(29-16-22-46-23-17-29)38-12-13-40(51-38)43(30-18-24-47-25-19-30)39-11-10-37(41)50-39;1-2/h2-25,49-50H,1H3;1-2H3/b41-37-,42-38-,43-39-;
InChIKeyNZHSVNFLXWZARX-LHPMYYKGSA-N
MW717.83 g/mol
LogP7.15
Rot. Bonds5

About ethane;methyl 4-[(2Z,6Z,11Z)-7,12,17-tripyridin-4-yl-22,23,24,25-tetrazapentacyclo[17.2.1.13,6.18,11.113,16]pentacosa-1(22),2,4,6,8(24),9,11,13,15,17,18,20-dodecaen-2-yl]benzoate

ethane;methyl 4-[(2Z,6Z,11Z)-7,12,17-tripyridin-4-yl-22,23,24,25-tetrazapentacyclo[17.2.1.13,6.18,11.113,16]pentacosa-1(22),2,4,6,8(24),9,11,13,15,17,18,20-dodecaen-2-yl]benzoate (PubChem CID 176946223) has the molecular formula C46H35N7O2 and a molecular weight of 717.83 g/mol. Its IUPAC name is ethane;methyl 4-[(2Z,6Z,11Z)-7,12,17-tripyridin-4-yl-22,23,24,25-tetrazapentacyclo[17.2.1.13,6.18,11.113,16]pentacosa-1(22),2,4,6,8(24),9,11,13,15,17,18,20-dodecaen-2-yl]benzoate.

Molecular Properties

Compound Nameethane;methyl 4-[(2Z,6Z,11Z)-7,12,17-tripyridin-4-yl-22,23,24,25-tetrazapentacyclo[17.2.1.13,6.18,11.113,16]pentacosa-1(22),2,4,6,8(24),9,11,13,15,17,18,20-dodecaen-2-yl]benzoate
PubChem CID176946223
Molecular FormulaC46H35N7O2
Molecular Weight717.83 g/mol
Exact Mass717.29
IUPAC Nameethane;methyl 4-[(2Z,6Z,11Z)-7,12,17-tripyridin-4-yl-22,23,24,25-tetrazapentacyclo[17.2.1.13,6.18,11.113,16]pentacosa-1(22),2,4,6,8(24),9,11,13,15,17,18,20-dodecaen-2-yl]benzoate
SMILESCC.COC(=O)c1ccc(/C2=c3\cc/c([nH]3)=C(\c3ccncc3)C3=N/C(=C(/c4ccncc4)c4ccc([nH]4)C(c4ccncc4)=C=C4C=CC2=N4)C=C3)cc1
InChIInChI=1S/C44H29N7O2.C2H6/c1-53-44(52)31-4-2-28(3-5-31)41-35-7-6-32(48-35)26-33(27-14-20-45-21-15-27)34-8-9-36(49-34)42(29-16-22-46-23-17-29)38-12-13-40(51-38)43(30-18-24-47-25-19-30)39-11-10-37(41)50-39;1-2/h2-25,49-50H,1H3;1-2H3/b41-37-,42-38-,43-39-;
InChIKeyNZHSVNFLXWZARX-LHPMYYKGSA-N
XLogP7.15
TPSA121.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.83
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethane;methyl 4-[(2Z,6Z,11Z)-7,12,17-tripyridin-4-yl-22,23,24,25-tetrazapentacyclo[17.2.1.13,6.18,11.113,16]pentacosa-1(22),2,4,6,8(24),9,11,13,15,17,18,20-dodecaen-2-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;methyl 4-[(2Z,6Z,11Z)-7,12,17-tripyridin-4-yl-22,23,24,25-tetrazapentacyclo[17.2.1.13,6.18,11.113,16]pentacosa-1(22),2,4,6,8(24),9,11,13,15,17,18,20-dodecaen-2-yl]benzoate?
The IUPAC name of ethane;methyl 4-[(2Z,6Z,11Z)-7,12,17-tripyridin-4-yl-22,23,24,25-tetrazapentacyclo[17.2.1.13,6.18,11.113,16]pentacosa-1(22),2,4,6,8(24),9,11,13,15,17,18,20-dodecaen-2-yl]benzoate (CID 176946223) is ethane;methyl 4-[(2Z,6Z,11Z)-7,12,17-tripyridin-4-yl-22,23,24,25-tetrazapentacyclo[17.2.1.13,6.18,11.113,16]pentacosa-1(22),2,4,6,8(24),9,11,13,15,17,18,20-dodecaen-2-yl]benzoate.
What is the SMILES notation for ethane;methyl 4-[(2Z,6Z,11Z)-7,12,17-tripyridin-4-yl-22,23,24,25-tetrazapentacyclo[17.2.1.13,6.18,11.113,16]pentacosa-1(22),2,4,6,8(24),9,11,13,15,17,18,20-dodecaen-2-yl]benzoate?
The canonical SMILES for ethane;methyl 4-[(2Z,6Z,11Z)-7,12,17-tripyridin-4-yl-22,23,24,25-tetrazapentacyclo[17.2.1.13,6.18,11.113,16]pentacosa-1(22),2,4,6,8(24),9,11,13,15,17,18,20-dodecaen-2-yl]benzoate is CC.COC(=O)c1ccc(/C2=c3\cc/c([nH]3)=C(\c3ccncc3)C3=N/C(=C(/c4ccncc4)c4ccc([nH]4)C(c4ccncc4)=C=C4C=CC2=N4)C=C3)cc1.
What is the InChIKey of ethane;methyl 4-[(2Z,6Z,11Z)-7,12,17-tripyridin-4-yl-22,23,24,25-tetrazapentacyclo[17.2.1.13,6.18,11.113,16]pentacosa-1(22),2,4,6,8(24),9,11,13,15,17,18,20-dodecaen-2-yl]benzoate?
The InChIKey is NZHSVNFLXWZARX-LHPMYYKGSA-N. The full InChI is InChI=1S/C44H29N7O2.C2H6/c1-53-44(52)31-4-2-28(3-5-31)41-35-7-6-32(48-35)26-33(27-14-20-45-21-15-27)34-8-9-36(49-34)42(29-16-22-46-23-17-29)38-12-13-40(51-38)43(30-18-24-47-25-19-30)39-11-10-37(41)50-39;1-2/h2-25,49-50H,1H3;1-2H3/b41-37-,42-38-,43-39-;.
What are the key properties of ethane;methyl 4-[(2Z,6Z,11Z)-7,12,17-tripyridin-4-yl-22,23,24,25-tetrazapentacyclo[17.2.1.13,6.18,11.113,16]pentacosa-1(22),2,4,6,8(24),9,11,13,15,17,18,20-dodecaen-2-yl]benzoate?
ethane;methyl 4-[(2Z,6Z,11Z)-7,12,17-tripyridin-4-yl-22,23,24,25-tetrazapentacyclo[17.2.1.13,6.18,11.113,16]pentacosa-1(22),2,4,6,8(24),9,11,13,15,17,18,20-dodecaen-2-yl]benzoate has a molecular weight of 717.83 g/mol, XLogP of 7.15, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 4-[(2Z,6Z,11Z)-7,12,17-tripyridin-4-yl-22,23,24,25-tetrazapentacyclo[17.2.1.13,6.18,11.113,16]pentacosa-1(22),2,4,6,8(24),9,11,13,15,17,18,20-dodecaen-2-yl]benzoate is sourced from PubChem (CID 176946223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).