4-(2,6,6,9,9-pentamethyl-2,13-diazahexacyclo[13.12.0.03,12.05,10.018,27.020,25]heptacosa-1(15),3(12),4,10,13,16,18,20,22,24,26-undecaen-14-yl)benzoic acid

C37H34N2O2 — CID 10840132

IUPAC4-(2,6,6,9,9-pentamethyl-2,13-diazahexacyclo[13.12.0.03,12.05,10.018,27.020,25]heptacosa-1(15),3(12),4,10,13,16,18,20,22,24,26-undecaen-14-yl)benzoic acid
SMILESCN1c2cc3c(cc2N=C(c2ccc(C(=O)O)cc2)c2ccc4cc5ccccc5cc4c21)C(C)(C)CCC3(C)C
InChIInChI=1S/C37H34N2O2/c1-36(2)16-17-37(3,4)30-21-32-31(20-29(30)36)38-33(22-10-12-23(13-11-22)35(40)41)27-15-14-26-18-24-8-6-7-9-25(24)19-28(26)34(27)39(32)5/h6-15,18-21H,16-17H2,1-5H3,(H,40,41)
InChIKeyYGLJSCGPHIEGNL-UHFFFAOYSA-N
MW538.69 g/mol
LogP9.29
Rot. Bonds2

About 4-(2,6,6,9,9-pentamethyl-2,13-diazahexacyclo[13.12.0.03,12.05,10.018,27.020,25]heptacosa-1(15),3(12),4,10,13,16,18,20,22,24,26-undecaen-14-yl)benzoic acid

4-(2,6,6,9,9-pentamethyl-2,13-diazahexacyclo[13.12.0.03,12.05,10.018,27.020,25]heptacosa-1(15),3(12),4,10,13,16,18,20,22,24,26-undecaen-14-yl)benzoic acid (PubChem CID 10840132) has the molecular formula C37H34N2O2 and a molecular weight of 538.69 g/mol. Its IUPAC name is 4-(2,6,6,9,9-pentamethyl-2,13-diazahexacyclo[13.12.0.03,12.05,10.018,27.020,25]heptacosa-1(15),3(12),4,10,13,16,18,20,22,24,26-undecaen-14-yl)benzoic acid.

Molecular Properties

Compound Name4-(2,6,6,9,9-pentamethyl-2,13-diazahexacyclo[13.12.0.03,12.05,10.018,27.020,25]heptacosa-1(15),3(12),4,10,13,16,18,20,22,24,26-undecaen-14-yl)benzoic acid
PubChem CID10840132
Molecular FormulaC37H34N2O2
Molecular Weight538.69 g/mol
Exact Mass538.26
IUPAC Name4-(2,6,6,9,9-pentamethyl-2,13-diazahexacyclo[13.12.0.03,12.05,10.018,27.020,25]heptacosa-1(15),3(12),4,10,13,16,18,20,22,24,26-undecaen-14-yl)benzoic acid
SMILESCN1c2cc3c(cc2N=C(c2ccc(C(=O)O)cc2)c2ccc4cc5ccccc5cc4c21)C(C)(C)CCC3(C)C
InChIInChI=1S/C37H34N2O2/c1-36(2)16-17-37(3,4)30-21-32-31(20-29(30)36)38-33(22-10-12-23(13-11-22)35(40)41)27-15-14-26-18-24-8-6-7-9-25(24)19-28(26)34(27)39(32)5/h6-15,18-21H,16-17H2,1-5H3,(H,40,41)
InChIKeyYGLJSCGPHIEGNL-UHFFFAOYSA-N
XLogP9.29
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.69
LogP ≤ 59.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 4-(2,6,6,9,9-pentamethyl-2,13-diazahexacyclo[13.12.0.03,12.05,10.018,27.020,25]heptacosa-1(15),3(12),4,10,13,16,18,20,22,24,26-undecaen-14-yl)benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2,6,6,9,9-pentamethyl-2,13-diazahexacyclo[13.12.0.03,12.05,10.018,27.020,25]heptacosa-1(15),3(12),4,10,13,16,18,20,22,24,26-undecaen-14-yl)benzoic acid?
The IUPAC name of 4-(2,6,6,9,9-pentamethyl-2,13-diazahexacyclo[13.12.0.03,12.05,10.018,27.020,25]heptacosa-1(15),3(12),4,10,13,16,18,20,22,24,26-undecaen-14-yl)benzoic acid (CID 10840132) is 4-(2,6,6,9,9-pentamethyl-2,13-diazahexacyclo[13.12.0.03,12.05,10.018,27.020,25]heptacosa-1(15),3(12),4,10,13,16,18,20,22,24,26-undecaen-14-yl)benzoic acid.
What is the SMILES notation for 4-(2,6,6,9,9-pentamethyl-2,13-diazahexacyclo[13.12.0.03,12.05,10.018,27.020,25]heptacosa-1(15),3(12),4,10,13,16,18,20,22,24,26-undecaen-14-yl)benzoic acid?
The canonical SMILES for 4-(2,6,6,9,9-pentamethyl-2,13-diazahexacyclo[13.12.0.03,12.05,10.018,27.020,25]heptacosa-1(15),3(12),4,10,13,16,18,20,22,24,26-undecaen-14-yl)benzoic acid is CN1c2cc3c(cc2N=C(c2ccc(C(=O)O)cc2)c2ccc4cc5ccccc5cc4c21)C(C)(C)CCC3(C)C.
What is the InChIKey of 4-(2,6,6,9,9-pentamethyl-2,13-diazahexacyclo[13.12.0.03,12.05,10.018,27.020,25]heptacosa-1(15),3(12),4,10,13,16,18,20,22,24,26-undecaen-14-yl)benzoic acid?
The InChIKey is YGLJSCGPHIEGNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34N2O2/c1-36(2)16-17-37(3,4)30-21-32-31(20-29(30)36)38-33(22-10-12-23(13-11-22)35(40)41)27-15-14-26-18-24-8-6-7-9-25(24)19-28(26)34(27)39(32)5/h6-15,18-21H,16-17H2,1-5H3,(H,40,41).
What are the key properties of 4-(2,6,6,9,9-pentamethyl-2,13-diazahexacyclo[13.12.0.03,12.05,10.018,27.020,25]heptacosa-1(15),3(12),4,10,13,16,18,20,22,24,26-undecaen-14-yl)benzoic acid?
4-(2,6,6,9,9-pentamethyl-2,13-diazahexacyclo[13.12.0.03,12.05,10.018,27.020,25]heptacosa-1(15),3(12),4,10,13,16,18,20,22,24,26-undecaen-14-yl)benzoic acid has a molecular weight of 538.69 g/mol, XLogP of 9.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6,6,9,9-pentamethyl-2,13-diazahexacyclo[13.12.0.03,12.05,10.018,27.020,25]heptacosa-1(15),3(12),4,10,13,16,18,20,22,24,26-undecaen-14-yl)benzoic acid is sourced from PubChem (CID 10840132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).