1-N,2-N,4,5-tetramethyl-3,6-bis[(2E,4E)-5,6,6-trimethylhepta-2,4-dien-2-yl]cyclohexa-3,5-diene-1,2-diimine

C30H46N2 — CID 130372395

IUPAC1-N,2-N,4,5-tetramethyl-3,6-bis[(2E,4E)-5,6,6-trimethylhepta-2,4-dien-2-yl]cyclohexa-3,5-diene-1,2-diimine
SMILESC/N=C1/C(/C(C)=C/C=C(\C)C(C)(C)C)=C(C)C(C)=C(/C(C)=C/C=C(\C)C(C)(C)C)/C1=N/C
InChIInChI=1S/C30H46N2/c1-19(15-17-21(3)29(7,8)9)25-23(5)24(6)26(28(32-14)27(25)31-13)20(2)16-18-22(4)30(10,11)12/h15-18H,1-14H3/b19-15+,20-16+,21-17+,22-18+,31-27-,32-28-
InChIKeyPFCVSJGVMSLADE-ZZGQXGIZSA-N
MW434.71 g/mol
LogP8.65
Rot. Bonds4

About 1-N,2-N,4,5-tetramethyl-3,6-bis[(2E,4E)-5,6,6-trimethylhepta-2,4-dien-2-yl]cyclohexa-3,5-diene-1,2-diimine

1-N,2-N,4,5-tetramethyl-3,6-bis[(2E,4E)-5,6,6-trimethylhepta-2,4-dien-2-yl]cyclohexa-3,5-diene-1,2-diimine (PubChem CID 130372395) has the molecular formula C30H46N2 and a molecular weight of 434.71 g/mol. Its IUPAC name is 1-N,2-N,4,5-tetramethyl-3,6-bis[(2E,4E)-5,6,6-trimethylhepta-2,4-dien-2-yl]cyclohexa-3,5-diene-1,2-diimine.

Molecular Properties

Compound Name1-N,2-N,4,5-tetramethyl-3,6-bis[(2E,4E)-5,6,6-trimethylhepta-2,4-dien-2-yl]cyclohexa-3,5-diene-1,2-diimine
PubChem CID130372395
Molecular FormulaC30H46N2
Molecular Weight434.71 g/mol
Exact Mass434.37
IUPAC Name1-N,2-N,4,5-tetramethyl-3,6-bis[(2E,4E)-5,6,6-trimethylhepta-2,4-dien-2-yl]cyclohexa-3,5-diene-1,2-diimine
SMILESC/N=C1/C(/C(C)=C/C=C(\C)C(C)(C)C)=C(C)C(C)=C(/C(C)=C/C=C(\C)C(C)(C)C)/C1=N/C
InChIInChI=1S/C30H46N2/c1-19(15-17-21(3)29(7,8)9)25-23(5)24(6)26(28(32-14)27(25)31-13)20(2)16-18-22(4)30(10,11)12/h15-18H,1-14H3/b19-15+,20-16+,21-17+,22-18+,31-27-,32-28-
InChIKeyPFCVSJGVMSLADE-ZZGQXGIZSA-N
XLogP8.65
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.71
LogP ≤ 58.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N,2-N,4,5-tetramethyl-3,6-bis[(2E,4E)-5,6,6-trimethylhepta-2,4-dien-2-yl]cyclohexa-3,5-diene-1,2-diimine?
The IUPAC name of 1-N,2-N,4,5-tetramethyl-3,6-bis[(2E,4E)-5,6,6-trimethylhepta-2,4-dien-2-yl]cyclohexa-3,5-diene-1,2-diimine (CID 130372395) is 1-N,2-N,4,5-tetramethyl-3,6-bis[(2E,4E)-5,6,6-trimethylhepta-2,4-dien-2-yl]cyclohexa-3,5-diene-1,2-diimine.
What is the SMILES notation for 1-N,2-N,4,5-tetramethyl-3,6-bis[(2E,4E)-5,6,6-trimethylhepta-2,4-dien-2-yl]cyclohexa-3,5-diene-1,2-diimine?
The canonical SMILES for 1-N,2-N,4,5-tetramethyl-3,6-bis[(2E,4E)-5,6,6-trimethylhepta-2,4-dien-2-yl]cyclohexa-3,5-diene-1,2-diimine is C/N=C1/C(/C(C)=C/C=C(\C)C(C)(C)C)=C(C)C(C)=C(/C(C)=C/C=C(\C)C(C)(C)C)/C1=N/C.
What is the InChIKey of 1-N,2-N,4,5-tetramethyl-3,6-bis[(2E,4E)-5,6,6-trimethylhepta-2,4-dien-2-yl]cyclohexa-3,5-diene-1,2-diimine?
The InChIKey is PFCVSJGVMSLADE-ZZGQXGIZSA-N. The full InChI is InChI=1S/C30H46N2/c1-19(15-17-21(3)29(7,8)9)25-23(5)24(6)26(28(32-14)27(25)31-13)20(2)16-18-22(4)30(10,11)12/h15-18H,1-14H3/b19-15+,20-16+,21-17+,22-18+,31-27-,32-28-.
What are the key properties of 1-N,2-N,4,5-tetramethyl-3,6-bis[(2E,4E)-5,6,6-trimethylhepta-2,4-dien-2-yl]cyclohexa-3,5-diene-1,2-diimine?
1-N,2-N,4,5-tetramethyl-3,6-bis[(2E,4E)-5,6,6-trimethylhepta-2,4-dien-2-yl]cyclohexa-3,5-diene-1,2-diimine has a molecular weight of 434.71 g/mol, XLogP of 8.65, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,2-N,4,5-tetramethyl-3,6-bis[(2E,4E)-5,6,6-trimethylhepta-2,4-dien-2-yl]cyclohexa-3,5-diene-1,2-diimine is sourced from PubChem (CID 130372395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).