(21E)-21-cyclohexa-2,4-dien-1-ylidene-23-methylidene-2,11,20,22,24,32,33,34-octazaheptacyclo[23.6.1.13,10.112,19.04,9.013,18.026,31]tetratriacontane

C33H52N8 — CID 175633869

IUPAC(21E)-21-cyclohexa-2,4-dien-1-ylidene-23-methylidene-2,11,20,22,24,32,33,34-octazaheptacyclo[23.6.1.13,10.112,19.04,9.013,18.026,31]tetratriacontane
SMILESC=C1N/C(=C2/C=CC=CC2)NC2NC(NC3NC(NC4NC(N1)C1CCCCC41)C1CCCCC31)C1CCCCC21
InChIInChI=1S/C33H52N8/c1-19-34-27(20-11-3-2-4-12-20)36-29-23-15-7-8-16-24(23)31(38-29)40-33-26-18-10-9-17-25(26)32(41-33)39-30-22-14-6-5-13-21(22)28(35-19)37-30/h2-4,11,21-26,28-41H,1,5-10,12-18H2/b27-20+
InChIKeyRANQXTAOUNJBAR-NHFJDJAPSA-N
MW560.84 g/mol
LogP3.33
Rot. Bonds

About (21E)-21-cyclohexa-2,4-dien-1-ylidene-23-methylidene-2,11,20,22,24,32,33,34-octazaheptacyclo[23.6.1.13,10.112,19.04,9.013,18.026,31]tetratriacontane

(21E)-21-cyclohexa-2,4-dien-1-ylidene-23-methylidene-2,11,20,22,24,32,33,34-octazaheptacyclo[23.6.1.13,10.112,19.04,9.013,18.026,31]tetratriacontane (PubChem CID 175633869) has the molecular formula C33H52N8 and a molecular weight of 560.84 g/mol. Its IUPAC name is (21E)-21-cyclohexa-2,4-dien-1-ylidene-23-methylidene-2,11,20,22,24,32,33,34-octazaheptacyclo[23.6.1.13,10.112,19.04,9.013,18.026,31]tetratriacontane.

Molecular Properties

Compound Name(21E)-21-cyclohexa-2,4-dien-1-ylidene-23-methylidene-2,11,20,22,24,32,33,34-octazaheptacyclo[23.6.1.13,10.112,19.04,9.013,18.026,31]tetratriacontane
PubChem CID175633869
Molecular FormulaC33H52N8
Molecular Weight560.84 g/mol
Exact Mass560.43
IUPAC Name(21E)-21-cyclohexa-2,4-dien-1-ylidene-23-methylidene-2,11,20,22,24,32,33,34-octazaheptacyclo[23.6.1.13,10.112,19.04,9.013,18.026,31]tetratriacontane
SMILESC=C1N/C(=C2/C=CC=CC2)NC2NC(NC3NC(NC4NC(N1)C1CCCCC41)C1CCCCC31)C1CCCCC21
InChIInChI=1S/C33H52N8/c1-19-34-27(20-11-3-2-4-12-20)36-29-23-15-7-8-16-24(23)31(38-29)40-33-26-18-10-9-17-25(26)32(41-33)39-30-22-14-6-5-13-21(22)28(35-19)37-30/h2-4,11,21-26,28-41H,1,5-10,12-18H2/b27-20+
InChIKeyRANQXTAOUNJBAR-NHFJDJAPSA-N
XLogP3.33
TPSA96.24 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.84
LogP ≤ 53.33
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze (21E)-21-cyclohexa-2,4-dien-1-ylidene-23-methylidene-2,11,20,22,24,32,33,34-octazaheptacyclo[23.6.1.13,10.112,19.04,9.013,18.026,31]tetratriacontane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (21E)-21-cyclohexa-2,4-dien-1-ylidene-23-methylidene-2,11,20,22,24,32,33,34-octazaheptacyclo[23.6.1.13,10.112,19.04,9.013,18.026,31]tetratriacontane?
The IUPAC name of (21E)-21-cyclohexa-2,4-dien-1-ylidene-23-methylidene-2,11,20,22,24,32,33,34-octazaheptacyclo[23.6.1.13,10.112,19.04,9.013,18.026,31]tetratriacontane (CID 175633869) is (21E)-21-cyclohexa-2,4-dien-1-ylidene-23-methylidene-2,11,20,22,24,32,33,34-octazaheptacyclo[23.6.1.13,10.112,19.04,9.013,18.026,31]tetratriacontane.
What is the SMILES notation for (21E)-21-cyclohexa-2,4-dien-1-ylidene-23-methylidene-2,11,20,22,24,32,33,34-octazaheptacyclo[23.6.1.13,10.112,19.04,9.013,18.026,31]tetratriacontane?
The canonical SMILES for (21E)-21-cyclohexa-2,4-dien-1-ylidene-23-methylidene-2,11,20,22,24,32,33,34-octazaheptacyclo[23.6.1.13,10.112,19.04,9.013,18.026,31]tetratriacontane is C=C1N/C(=C2/C=CC=CC2)NC2NC(NC3NC(NC4NC(N1)C1CCCCC41)C1CCCCC31)C1CCCCC21.
What is the InChIKey of (21E)-21-cyclohexa-2,4-dien-1-ylidene-23-methylidene-2,11,20,22,24,32,33,34-octazaheptacyclo[23.6.1.13,10.112,19.04,9.013,18.026,31]tetratriacontane?
The InChIKey is RANQXTAOUNJBAR-NHFJDJAPSA-N. The full InChI is InChI=1S/C33H52N8/c1-19-34-27(20-11-3-2-4-12-20)36-29-23-15-7-8-16-24(23)31(38-29)40-33-26-18-10-9-17-25(26)32(41-33)39-30-22-14-6-5-13-21(22)28(35-19)37-30/h2-4,11,21-26,28-41H,1,5-10,12-18H2/b27-20+.
What are the key properties of (21E)-21-cyclohexa-2,4-dien-1-ylidene-23-methylidene-2,11,20,22,24,32,33,34-octazaheptacyclo[23.6.1.13,10.112,19.04,9.013,18.026,31]tetratriacontane?
(21E)-21-cyclohexa-2,4-dien-1-ylidene-23-methylidene-2,11,20,22,24,32,33,34-octazaheptacyclo[23.6.1.13,10.112,19.04,9.013,18.026,31]tetratriacontane has a molecular weight of 560.84 g/mol, XLogP of 3.33, 0 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (21E)-21-cyclohexa-2,4-dien-1-ylidene-23-methylidene-2,11,20,22,24,32,33,34-octazaheptacyclo[23.6.1.13,10.112,19.04,9.013,18.026,31]tetratriacontane is sourced from PubChem (CID 175633869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).