methyl 2,7,12,17-tetrakis(4-methylphenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene-24-carboxylate

C50H40N4O2 — CID 136721400

IUPACmethyl 2,7,12,17-tetrakis(4-methylphenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene-24-carboxylate
SMILESCOC(=O)C1C2=CN=C1/C(c1ccc(C)cc1)=C1/C=CC(=N1)/C(c1ccc(C)cc1)=c1/cc/c([nH]1)=C(\c1ccc(C)cc1)C1=N/C(=C\2c2ccc(C)cc2)C=C1
InChIInChI=1S/C50H40N4O2/c1-29-6-14-33(15-7-29)44-37-28-51-49(48(37)50(55)56-5)47(36-20-12-32(4)13-21-36)43-27-26-42(54-43)46(35-18-10-31(3)11-19-35)41-25-24-40(53-41)45(39-23-22-38(44)52-39)34-16-8-30(2)9-17-34/h6-28,48,53H,1-5H3/b44-37-,44-38-,45-39-,45-40-,46-41-,46-42-,47-43-,49-47+
InChIKeyRPPJKAZJQOCJTI-XGWDBDIISA-N
MW728.90 g/mol
LogP8.63
Rot. Bonds5

About methyl 2,7,12,17-tetrakis(4-methylphenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene-24-carboxylate

methyl 2,7,12,17-tetrakis(4-methylphenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene-24-carboxylate (PubChem CID 136721400) has the molecular formula C50H40N4O2 and a molecular weight of 728.90 g/mol. Its IUPAC name is methyl 2,7,12,17-tetrakis(4-methylphenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene-24-carboxylate.

Molecular Properties

Compound Namemethyl 2,7,12,17-tetrakis(4-methylphenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene-24-carboxylate
PubChem CID136721400
Molecular FormulaC50H40N4O2
Molecular Weight728.90 g/mol
Exact Mass728.32
IUPAC Namemethyl 2,7,12,17-tetrakis(4-methylphenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene-24-carboxylate
SMILESCOC(=O)C1C2=CN=C1/C(c1ccc(C)cc1)=C1/C=CC(=N1)/C(c1ccc(C)cc1)=c1/cc/c([nH]1)=C(\c1ccc(C)cc1)C1=N/C(=C\2c2ccc(C)cc2)C=C1
InChIInChI=1S/C50H40N4O2/c1-29-6-14-33(15-7-29)44-37-28-51-49(48(37)50(55)56-5)47(36-20-12-32(4)13-21-36)43-27-26-42(54-43)46(35-18-10-31(3)11-19-35)41-25-24-40(53-41)45(39-23-22-38(44)52-39)34-16-8-30(2)9-17-34/h6-28,48,53H,1-5H3/b44-37-,44-38-,45-39-,45-40-,46-41-,46-42-,47-43-,49-47+
InChIKeyRPPJKAZJQOCJTI-XGWDBDIISA-N
XLogP8.63
TPSA79.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.90
LogP ≤ 58.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2,7,12,17-tetrakis(4-methylphenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene-24-carboxylate with MolForge

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Related Compounds

2,7,12,17-tetrakis(4-methylphenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-24-ol
CID 135472049
(1Z,12Z,17Z)-2,7,12,17-tetrakis(4-methylphenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),5,8,10,12,14,16(22),17,19-decaene
CID 102191314
4-[(5Z,10Z,14Z,19Z)-10,15,20-tris(4-carboxyphenyl)-1,4,21,23-tetrahydroporphyrin-5-yl]benzoic acid
CID 24870818
2,12,22-tris(4-methylphenyl)-7,17,27-tris(2,3,4,5,6-pentafluorophenyl)-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(31),2,4,6,8,10,12,14,16(34),17,19,21,23,25,27,29-hexadecaene
CID 132503776
2-[10,15,20-tris(4-methylphenyl)porphyrin-5-yl]benzoic acid
CID 67840169
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
(2Z,6Z,11Z,17Z)-2,7,12-tris(4-methoxyphenyl)-22,23-dithia-24,25-diazapentacyclo[17.2.1.13,6.18,11.113,16]pentacosa-1(21),2,4,6,8(24),9,11,13,15,17,19-undecaene
CID 177441942
5,15-bis(4-methylphenyl)-10,20-dipyridin-4-ylporphyrin
CID 70297532
4,22-dimethyl-2,7,12,17-tetrakis(4-methylphenyl)-4,21,23-triaza-22-azoniapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),5,7,9,11,13(22),14,16,18(21),19-undecaene;trifluoromethanesulfonate
CID 10175855
dimethyl (2S,3R,4R)-1-methyl-2-[(4Z,10Z,14Z,19Z)-5,10,15,20-tetraphenyl-1,6,21,23-tetrahydroporphyrin-2-yl]pyrrolidine-3,4-dicarboxylate
CID 10941931
methyl 3-(4-methylphenyl)-2H-azirine-2-carboxylate
CID 121222827
[6-methyl-18,23-bis(4-methylphenyl)-9-phenyl-12,27,28,29-tetrazaheptacyclo[22.2.1.110,13.114,17.119,22.02,11.03,8]triaconta-1,3(8),4,6,9,11,13(30),14,16,18,20,22(28),23,25-tetradecaen-30-yl] benzoate
CID 135489444

Frequently Asked Questions

What is the IUPAC name of methyl 2,7,12,17-tetrakis(4-methylphenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene-24-carboxylate?
The IUPAC name of methyl 2,7,12,17-tetrakis(4-methylphenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene-24-carboxylate (CID 136721400) is methyl 2,7,12,17-tetrakis(4-methylphenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene-24-carboxylate.
What is the SMILES notation for methyl 2,7,12,17-tetrakis(4-methylphenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene-24-carboxylate?
The canonical SMILES for methyl 2,7,12,17-tetrakis(4-methylphenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene-24-carboxylate is COC(=O)C1C2=CN=C1/C(c1ccc(C)cc1)=C1/C=CC(=N1)/C(c1ccc(C)cc1)=c1/cc/c([nH]1)=C(\c1ccc(C)cc1)C1=N/C(=C\2c2ccc(C)cc2)C=C1.
What is the InChIKey of methyl 2,7,12,17-tetrakis(4-methylphenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene-24-carboxylate?
The InChIKey is RPPJKAZJQOCJTI-XGWDBDIISA-N. The full InChI is InChI=1S/C50H40N4O2/c1-29-6-14-33(15-7-29)44-37-28-51-49(48(37)50(55)56-5)47(36-20-12-32(4)13-21-36)43-27-26-42(54-43)46(35-18-10-31(3)11-19-35)41-25-24-40(53-41)45(39-23-22-38(44)52-39)34-16-8-30(2)9-17-34/h6-28,48,53H,1-5H3/b44-37-,44-38-,45-39-,45-40-,46-41-,46-42-,47-43-,49-47+.
What are the key properties of methyl 2,7,12,17-tetrakis(4-methylphenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene-24-carboxylate?
methyl 2,7,12,17-tetrakis(4-methylphenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene-24-carboxylate has a molecular weight of 728.90 g/mol, XLogP of 8.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,7,12,17-tetrakis(4-methylphenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene-24-carboxylate is sourced from PubChem (CID 136721400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).