4,11-bis(4-heptylphenyl)-9-methylidene-1,3,5,7-tetrazatricyclo[5.3.1.04,11]undecane-2,6-dione

C34H46N4O2 — CID 15528126

IUPAC4,11-bis(4-heptylphenyl)-9-methylidene-1,3,5,7-tetrazatricyclo[5.3.1.04,11]undecane-2,6-dione
SMILESC=C1CN2C(=O)NC3(c4ccc(CCCCCCC)cc4)NC(=O)N(C1)C23c1ccc(CCCCCCC)cc1
InChIInChI=1S/C34H46N4O2/c1-4-6-8-10-12-14-27-16-20-29(21-17-27)33-34(30-22-18-28(19-23-30)15-13-11-9-7-5-2)37(31(39)35-33)24-26(3)25-38(34)32(40)36-33/h16-23H,3-15,24-25H2,1-2H3,(H,35,39)(H,36,40)
InChIKeyGWCNXFBELKQORA-UHFFFAOYSA-N
MW542.77 g/mol
LogP7.34
Rot. Bonds14

About 4,11-bis(4-heptylphenyl)-9-methylidene-1,3,5,7-tetrazatricyclo[5.3.1.04,11]undecane-2,6-dione

4,11-bis(4-heptylphenyl)-9-methylidene-1,3,5,7-tetrazatricyclo[5.3.1.04,11]undecane-2,6-dione (PubChem CID 15528126) has the molecular formula C34H46N4O2 and a molecular weight of 542.77 g/mol. Its IUPAC name is 4,11-bis(4-heptylphenyl)-9-methylidene-1,3,5,7-tetrazatricyclo[5.3.1.04,11]undecane-2,6-dione.

Molecular Properties

Compound Name4,11-bis(4-heptylphenyl)-9-methylidene-1,3,5,7-tetrazatricyclo[5.3.1.04,11]undecane-2,6-dione
PubChem CID15528126
Molecular FormulaC34H46N4O2
Molecular Weight542.77 g/mol
Exact Mass542.36
IUPAC Name4,11-bis(4-heptylphenyl)-9-methylidene-1,3,5,7-tetrazatricyclo[5.3.1.04,11]undecane-2,6-dione
SMILESC=C1CN2C(=O)NC3(c4ccc(CCCCCCC)cc4)NC(=O)N(C1)C23c1ccc(CCCCCCC)cc1
InChIInChI=1S/C34H46N4O2/c1-4-6-8-10-12-14-27-16-20-29(21-17-27)33-34(30-22-18-28(19-23-30)15-13-11-9-7-5-2)37(31(39)35-33)24-26(3)25-38(34)32(40)36-33/h16-23H,3-15,24-25H2,1-2H3,(H,35,39)(H,36,40)
InChIKeyGWCNXFBELKQORA-UHFFFAOYSA-N
XLogP7.34
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.77
LogP ≤ 57.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 4,11-bis(4-heptylphenyl)-2,6-dioxo-1,3,5,7-tetrazatricyclo[5.3.1.04,11]undecane-9-carboxylate
CID 15528127
1-butyl-4-nonylbenzene
CID 59545302
CID 59759292
CID 59759292
(4-heptylphenyl)borane
CID 123446258
1-N,1-N,4-N,4-N-tetrakis(4-octylphenyl)benzene-1,4-diamine
CID 59470455
1-ethyl-4-octacosylbenzene
CID 175218304
octylbenzene
CID 16607
octacosylbenzene
CID 14228596
pentadecane;pentadecylbenzene
CID 174970881
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
octaoctacontylbenzene
CID 165359374
pentanonacontylbenzene
CID 165359347

Frequently Asked Questions

What is the IUPAC name of 4,11-bis(4-heptylphenyl)-9-methylidene-1,3,5,7-tetrazatricyclo[5.3.1.04,11]undecane-2,6-dione?
The IUPAC name of 4,11-bis(4-heptylphenyl)-9-methylidene-1,3,5,7-tetrazatricyclo[5.3.1.04,11]undecane-2,6-dione (CID 15528126) is 4,11-bis(4-heptylphenyl)-9-methylidene-1,3,5,7-tetrazatricyclo[5.3.1.04,11]undecane-2,6-dione.
What is the SMILES notation for 4,11-bis(4-heptylphenyl)-9-methylidene-1,3,5,7-tetrazatricyclo[5.3.1.04,11]undecane-2,6-dione?
The canonical SMILES for 4,11-bis(4-heptylphenyl)-9-methylidene-1,3,5,7-tetrazatricyclo[5.3.1.04,11]undecane-2,6-dione is C=C1CN2C(=O)NC3(c4ccc(CCCCCCC)cc4)NC(=O)N(C1)C23c1ccc(CCCCCCC)cc1.
What is the InChIKey of 4,11-bis(4-heptylphenyl)-9-methylidene-1,3,5,7-tetrazatricyclo[5.3.1.04,11]undecane-2,6-dione?
The InChIKey is GWCNXFBELKQORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N4O2/c1-4-6-8-10-12-14-27-16-20-29(21-17-27)33-34(30-22-18-28(19-23-30)15-13-11-9-7-5-2)37(31(39)35-33)24-26(3)25-38(34)32(40)36-33/h16-23H,3-15,24-25H2,1-2H3,(H,35,39)(H,36,40).
What are the key properties of 4,11-bis(4-heptylphenyl)-9-methylidene-1,3,5,7-tetrazatricyclo[5.3.1.04,11]undecane-2,6-dione?
4,11-bis(4-heptylphenyl)-9-methylidene-1,3,5,7-tetrazatricyclo[5.3.1.04,11]undecane-2,6-dione has a molecular weight of 542.77 g/mol, XLogP of 7.34, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,11-bis(4-heptylphenyl)-9-methylidene-1,3,5,7-tetrazatricyclo[5.3.1.04,11]undecane-2,6-dione is sourced from PubChem (CID 15528126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).