(1Z,10Z,16Z)-6-cyclopenta-2,4-dien-1-yl-11,16-bis[4-(2,4,6-trimethylphenyl)phenyl]-21-oxa-20,22,23-triazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5(23),8,10,12,14,16,18-nonaene

C54H47N3O — CID 136898567

IUPAC(1Z,10Z,16Z)-6-cyclopenta-2,4-dien-1-yl-11,16-bis[4-(2,4,6-trimethylphenyl)phenyl]-21-oxa-20,22,23-triazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5(23),8,10,12,14,16,18-nonaene
SMILESCc1cc(C)c(-c2ccc(/C3=C4\C=CC(N4)C(C4C=CC=C4)C4=N/C(=c5/cc/c([nH]5)=C(\c5ccc(-c6c(C)cc(C)cc6C)cc5)c5ccc3o5)C=C4)cc2)c(C)c1
InChIInChI=1S/C54H47N3O/c1-31-27-33(3)50(34(4)28-31)38-11-15-40(16-12-38)53-46-22-20-43(56-46)42-19-21-44(55-42)52(37-9-7-8-10-37)45-23-24-47(57-45)54(49-26-25-48(53)58-49)41-17-13-39(14-18-41)51-35(5)29-32(2)30-36(51)6/h7-30,37,45,52,56-57H,1-6H3/b43-42-,53-46-,54-47-
InChIKeyBGMCGHKEPJWXJK-AFKGXKJFSA-N
MW753.99 g/mol
LogP10.82
Rot. Bonds5

About (1Z,10Z,16Z)-6-cyclopenta-2,4-dien-1-yl-11,16-bis[4-(2,4,6-trimethylphenyl)phenyl]-21-oxa-20,22,23-triazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5(23),8,10,12,14,16,18-nonaene

(1Z,10Z,16Z)-6-cyclopenta-2,4-dien-1-yl-11,16-bis[4-(2,4,6-trimethylphenyl)phenyl]-21-oxa-20,22,23-triazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5(23),8,10,12,14,16,18-nonaene (PubChem CID 136898567) has the molecular formula C54H47N3O and a molecular weight of 753.99 g/mol. Its IUPAC name is (1Z,10Z,16Z)-6-cyclopenta-2,4-dien-1-yl-11,16-bis[4-(2,4,6-trimethylphenyl)phenyl]-21-oxa-20,22,23-triazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5(23),8,10,12,14,16,18-nonaene.

Molecular Properties

Compound Name(1Z,10Z,16Z)-6-cyclopenta-2,4-dien-1-yl-11,16-bis[4-(2,4,6-trimethylphenyl)phenyl]-21-oxa-20,22,23-triazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5(23),8,10,12,14,16,18-nonaene
PubChem CID136898567
Molecular FormulaC54H47N3O
Molecular Weight753.99 g/mol
Exact Mass753.37
IUPAC Name(1Z,10Z,16Z)-6-cyclopenta-2,4-dien-1-yl-11,16-bis[4-(2,4,6-trimethylphenyl)phenyl]-21-oxa-20,22,23-triazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5(23),8,10,12,14,16,18-nonaene
SMILESCc1cc(C)c(-c2ccc(/C3=C4\C=CC(N4)C(C4C=CC=C4)C4=N/C(=c5/cc/c([nH]5)=C(\c5ccc(-c6c(C)cc(C)cc6C)cc5)c5ccc3o5)C=C4)cc2)c(C)c1
InChIInChI=1S/C54H47N3O/c1-31-27-33(3)50(34(4)28-31)38-11-15-40(16-12-38)53-46-22-20-43(56-46)42-19-21-44(55-42)52(37-9-7-8-10-37)45-23-24-47(57-45)54(49-26-25-48(53)58-49)41-17-13-39(14-18-41)51-35(5)29-32(2)30-36(51)6/h7-30,37,45,52,56-57H,1-6H3/b43-42-,53-46-,54-47-
InChIKeyBGMCGHKEPJWXJK-AFKGXKJFSA-N
XLogP10.82
TPSA53.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.99
LogP ≤ 510.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1Z,10Z,16Z)-6-cyclopenta-2,4-dien-1-yl-11,16-bis[4-(2,4,6-trimethylphenyl)phenyl]-21-oxa-20,22,23-triazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5(23),8,10,12,14,16,18-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1Z,10Z,16Z)-6-cyclopenta-2,4-dien-1-yl-11,16-bis[4-(2,4,6-trimethylphenyl)phenyl]-21-oxa-20,22,23-triazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5(23),8,10,12,14,16,18-nonaene?
The IUPAC name of (1Z,10Z,16Z)-6-cyclopenta-2,4-dien-1-yl-11,16-bis[4-(2,4,6-trimethylphenyl)phenyl]-21-oxa-20,22,23-triazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5(23),8,10,12,14,16,18-nonaene (CID 136898567) is (1Z,10Z,16Z)-6-cyclopenta-2,4-dien-1-yl-11,16-bis[4-(2,4,6-trimethylphenyl)phenyl]-21-oxa-20,22,23-triazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5(23),8,10,12,14,16,18-nonaene.
What is the SMILES notation for (1Z,10Z,16Z)-6-cyclopenta-2,4-dien-1-yl-11,16-bis[4-(2,4,6-trimethylphenyl)phenyl]-21-oxa-20,22,23-triazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5(23),8,10,12,14,16,18-nonaene?
The canonical SMILES for (1Z,10Z,16Z)-6-cyclopenta-2,4-dien-1-yl-11,16-bis[4-(2,4,6-trimethylphenyl)phenyl]-21-oxa-20,22,23-triazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5(23),8,10,12,14,16,18-nonaene is Cc1cc(C)c(-c2ccc(/C3=C4\C=CC(N4)C(C4C=CC=C4)C4=N/C(=c5/cc/c([nH]5)=C(\c5ccc(-c6c(C)cc(C)cc6C)cc5)c5ccc3o5)C=C4)cc2)c(C)c1.
What is the InChIKey of (1Z,10Z,16Z)-6-cyclopenta-2,4-dien-1-yl-11,16-bis[4-(2,4,6-trimethylphenyl)phenyl]-21-oxa-20,22,23-triazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5(23),8,10,12,14,16,18-nonaene?
The InChIKey is BGMCGHKEPJWXJK-AFKGXKJFSA-N. The full InChI is InChI=1S/C54H47N3O/c1-31-27-33(3)50(34(4)28-31)38-11-15-40(16-12-38)53-46-22-20-43(56-46)42-19-21-44(55-42)52(37-9-7-8-10-37)45-23-24-47(57-45)54(49-26-25-48(53)58-49)41-17-13-39(14-18-41)51-35(5)29-32(2)30-36(51)6/h7-30,37,45,52,56-57H,1-6H3/b43-42-,53-46-,54-47-.
What are the key properties of (1Z,10Z,16Z)-6-cyclopenta-2,4-dien-1-yl-11,16-bis[4-(2,4,6-trimethylphenyl)phenyl]-21-oxa-20,22,23-triazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5(23),8,10,12,14,16,18-nonaene?
(1Z,10Z,16Z)-6-cyclopenta-2,4-dien-1-yl-11,16-bis[4-(2,4,6-trimethylphenyl)phenyl]-21-oxa-20,22,23-triazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5(23),8,10,12,14,16,18-nonaene has a molecular weight of 753.99 g/mol, XLogP of 10.82, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,10Z,16Z)-6-cyclopenta-2,4-dien-1-yl-11,16-bis[4-(2,4,6-trimethylphenyl)phenyl]-21-oxa-20,22,23-triazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5(23),8,10,12,14,16,18-nonaene is sourced from PubChem (CID 136898567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).