4-(10,19-diethyl-9,20-dimethyl-26,27,28,29,30-pentazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-1,3,5,7,9,11(29),12,14,16,18(27),19,21,23(26),24-tetradecaen-2-yl)benzoic acid

C38H33N5O2 — CID 56941738

IUPAC4-(10,19-diethyl-9,20-dimethyl-26,27,28,29,30-pentazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-1,3,5,7,9,11(29),12,14,16,18(27),19,21,23(26),24-tetradecaen-2-yl)benzoic acid
SMILESCCC1=C(C)c2cc3nc(c(-c4ccc(C(=O)O)cc4)c4ccc(cc5nc(cc6ccc(cc1n2)[nH]6)C(CC)=C5C)[nH]4)C=C3
InChIInChI=1S/C38H33N5O2/c1-5-29-21(3)33-17-27-13-15-31(40-27)37(23-7-9-24(10-8-23)38(44)45)32-16-14-28(41-32)18-34-22(4)30(6-2)36(43-34)20-26-12-11-25(39-26)19-35(29)42-33/h7-20,39-40H,5-6H2,1-4H3,(H,44,45)/b25-19-,26-20-,27-17-,28-18-,33-17-,34-18-,35-19-,36-20-,37-31-,37-32-
InChIKeyFKKNLOJCZGIEEZ-KVWCXLPXSA-N
MW591.72 g/mol
LogP9.36
Rot. Bonds4

About 4-(10,19-diethyl-9,20-dimethyl-26,27,28,29,30-pentazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-1,3,5,7,9,11(29),12,14,16,18(27),19,21,23(26),24-tetradecaen-2-yl)benzoic acid

4-(10,19-diethyl-9,20-dimethyl-26,27,28,29,30-pentazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-1,3,5,7,9,11(29),12,14,16,18(27),19,21,23(26),24-tetradecaen-2-yl)benzoic acid (PubChem CID 56941738) has the molecular formula C38H33N5O2 and a molecular weight of 591.72 g/mol. Its IUPAC name is 4-(10,19-diethyl-9,20-dimethyl-26,27,28,29,30-pentazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-1,3,5,7,9,11(29),12,14,16,18(27),19,21,23(26),24-tetradecaen-2-yl)benzoic acid.

Molecular Properties

Compound Name4-(10,19-diethyl-9,20-dimethyl-26,27,28,29,30-pentazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-1,3,5,7,9,11(29),12,14,16,18(27),19,21,23(26),24-tetradecaen-2-yl)benzoic acid
PubChem CID56941738
Molecular FormulaC38H33N5O2
Molecular Weight591.72 g/mol
Exact Mass591.26
IUPAC Name4-(10,19-diethyl-9,20-dimethyl-26,27,28,29,30-pentazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-1,3,5,7,9,11(29),12,14,16,18(27),19,21,23(26),24-tetradecaen-2-yl)benzoic acid
SMILESCCC1=C(C)c2cc3nc(c(-c4ccc(C(=O)O)cc4)c4ccc(cc5nc(cc6ccc(cc1n2)[nH]6)C(CC)=C5C)[nH]4)C=C3
InChIInChI=1S/C38H33N5O2/c1-5-29-21(3)33-17-27-13-15-31(40-27)37(23-7-9-24(10-8-23)38(44)45)32-16-14-28(41-32)18-34-22(4)30(6-2)36(43-34)20-26-12-11-25(39-26)19-35(29)42-33/h7-20,39-40H,5-6H2,1-4H3,(H,44,45)/b25-19-,26-20-,27-17-,28-18-,33-17-,34-18-,35-19-,36-20-,37-31-,37-32-
InChIKeyFKKNLOJCZGIEEZ-KVWCXLPXSA-N
XLogP9.36
TPSA107.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.72
LogP ≤ 59.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-(10,19-diethyl-9,20-dimethyl-26,27,28,29,30-pentazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-1,3,5,7,9,11(29),12,14,16,18(27),19,21,23(26),24-tetradecaen-2-yl)benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(10,19-diethyl-9,20-dimethyl-26,27,28,29,30-pentazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-1,3,5,7,9,11(29),12,14,16,18(27),19,21,23(26),24-tetradecaen-2-yl)benzoic acid?
The IUPAC name of 4-(10,19-diethyl-9,20-dimethyl-26,27,28,29,30-pentazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-1,3,5,7,9,11(29),12,14,16,18(27),19,21,23(26),24-tetradecaen-2-yl)benzoic acid (CID 56941738) is 4-(10,19-diethyl-9,20-dimethyl-26,27,28,29,30-pentazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-1,3,5,7,9,11(29),12,14,16,18(27),19,21,23(26),24-tetradecaen-2-yl)benzoic acid.
What is the SMILES notation for 4-(10,19-diethyl-9,20-dimethyl-26,27,28,29,30-pentazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-1,3,5,7,9,11(29),12,14,16,18(27),19,21,23(26),24-tetradecaen-2-yl)benzoic acid?
The canonical SMILES for 4-(10,19-diethyl-9,20-dimethyl-26,27,28,29,30-pentazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-1,3,5,7,9,11(29),12,14,16,18(27),19,21,23(26),24-tetradecaen-2-yl)benzoic acid is CCC1=C(C)c2cc3nc(c(-c4ccc(C(=O)O)cc4)c4ccc(cc5nc(cc6ccc(cc1n2)[nH]6)C(CC)=C5C)[nH]4)C=C3.
What is the InChIKey of 4-(10,19-diethyl-9,20-dimethyl-26,27,28,29,30-pentazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-1,3,5,7,9,11(29),12,14,16,18(27),19,21,23(26),24-tetradecaen-2-yl)benzoic acid?
The InChIKey is FKKNLOJCZGIEEZ-KVWCXLPXSA-N. The full InChI is InChI=1S/C38H33N5O2/c1-5-29-21(3)33-17-27-13-15-31(40-27)37(23-7-9-24(10-8-23)38(44)45)32-16-14-28(41-32)18-34-22(4)30(6-2)36(43-34)20-26-12-11-25(39-26)19-35(29)42-33/h7-20,39-40H,5-6H2,1-4H3,(H,44,45)/b25-19-,26-20-,27-17-,28-18-,33-17-,34-18-,35-19-,36-20-,37-31-,37-32-.
What are the key properties of 4-(10,19-diethyl-9,20-dimethyl-26,27,28,29,30-pentazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-1,3,5,7,9,11(29),12,14,16,18(27),19,21,23(26),24-tetradecaen-2-yl)benzoic acid?
4-(10,19-diethyl-9,20-dimethyl-26,27,28,29,30-pentazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-1,3,5,7,9,11(29),12,14,16,18(27),19,21,23(26),24-tetradecaen-2-yl)benzoic acid has a molecular weight of 591.72 g/mol, XLogP of 9.36, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(10,19-diethyl-9,20-dimethyl-26,27,28,29,30-pentazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-1,3,5,7,9,11(29),12,14,16,18(27),19,21,23(26),24-tetradecaen-2-yl)benzoic acid is sourced from PubChem (CID 56941738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).