1-N,2-N-dimethyl-3-(2-methylbutan-2-yl)-6-[7-(2-methylbutan-2-yl)-9,9-dioctylfluoren-2-yl]cyclohexa-3,5-diene-1,2-diimine

C47H70N2 — CID 129212582

IUPAC1-N,2-N-dimethyl-3-(2-methylbutan-2-yl)-6-[7-(2-methylbutan-2-yl)-9,9-dioctylfluoren-2-yl]cyclohexa-3,5-diene-1,2-diimine
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C3=CC=C(C(C)(C)CC)C(=N/C)/C3=N\C)ccc2-c2ccc(C(C)(C)CC)cc21
InChIInChI=1S/C47H70N2/c1-11-15-17-19-21-23-31-47(32-24-22-20-18-16-12-2)41-33-35(37-29-30-40(46(7,8)14-4)44(49-10)43(37)48-9)25-27-38(41)39-28-26-36(34-42(39)47)45(5,6)13-3/h25-30,33-34H,11-24,31-32H2,1-10H3/b48-43-,49-44-
InChIKeyZOLKLHKEFFARCG-GXDDXODVSA-N
MW663.09 g/mol
LogP14.04
Rot. Bonds19

About 1-N,2-N-dimethyl-3-(2-methylbutan-2-yl)-6-[7-(2-methylbutan-2-yl)-9,9-dioctylfluoren-2-yl]cyclohexa-3,5-diene-1,2-diimine

1-N,2-N-dimethyl-3-(2-methylbutan-2-yl)-6-[7-(2-methylbutan-2-yl)-9,9-dioctylfluoren-2-yl]cyclohexa-3,5-diene-1,2-diimine (PubChem CID 129212582) has the molecular formula C47H70N2 and a molecular weight of 663.09 g/mol. Its IUPAC name is 1-N,2-N-dimethyl-3-(2-methylbutan-2-yl)-6-[7-(2-methylbutan-2-yl)-9,9-dioctylfluoren-2-yl]cyclohexa-3,5-diene-1,2-diimine.

Molecular Properties

Compound Name1-N,2-N-dimethyl-3-(2-methylbutan-2-yl)-6-[7-(2-methylbutan-2-yl)-9,9-dioctylfluoren-2-yl]cyclohexa-3,5-diene-1,2-diimine
PubChem CID129212582
Molecular FormulaC47H70N2
Molecular Weight663.09 g/mol
Exact Mass662.55
IUPAC Name1-N,2-N-dimethyl-3-(2-methylbutan-2-yl)-6-[7-(2-methylbutan-2-yl)-9,9-dioctylfluoren-2-yl]cyclohexa-3,5-diene-1,2-diimine
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C3=CC=C(C(C)(C)CC)C(=N/C)/C3=N\C)ccc2-c2ccc(C(C)(C)CC)cc21
InChIInChI=1S/C47H70N2/c1-11-15-17-19-21-23-31-47(32-24-22-20-18-16-12-2)41-33-35(37-29-30-40(46(7,8)14-4)44(49-10)43(37)48-9)25-27-38(41)39-28-26-36(34-42(39)47)45(5,6)13-3/h25-30,33-34H,11-24,31-32H2,1-10H3/b48-43-,49-44-
InChIKeyZOLKLHKEFFARCG-GXDDXODVSA-N
XLogP14.04
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.09
LogP ≤ 514.04
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N,2-N-dimethyl-3-(2-methylbutan-2-yl)-6-[7-(2-methylbutan-2-yl)-9,9-dioctylfluoren-2-yl]cyclohexa-3,5-diene-1,2-diimine?
The IUPAC name of 1-N,2-N-dimethyl-3-(2-methylbutan-2-yl)-6-[7-(2-methylbutan-2-yl)-9,9-dioctylfluoren-2-yl]cyclohexa-3,5-diene-1,2-diimine (CID 129212582) is 1-N,2-N-dimethyl-3-(2-methylbutan-2-yl)-6-[7-(2-methylbutan-2-yl)-9,9-dioctylfluoren-2-yl]cyclohexa-3,5-diene-1,2-diimine.
What is the SMILES notation for 1-N,2-N-dimethyl-3-(2-methylbutan-2-yl)-6-[7-(2-methylbutan-2-yl)-9,9-dioctylfluoren-2-yl]cyclohexa-3,5-diene-1,2-diimine?
The canonical SMILES for 1-N,2-N-dimethyl-3-(2-methylbutan-2-yl)-6-[7-(2-methylbutan-2-yl)-9,9-dioctylfluoren-2-yl]cyclohexa-3,5-diene-1,2-diimine is CCCCCCCCC1(CCCCCCCC)c2cc(C3=CC=C(C(C)(C)CC)C(=N/C)/C3=N\C)ccc2-c2ccc(C(C)(C)CC)cc21.
What is the InChIKey of 1-N,2-N-dimethyl-3-(2-methylbutan-2-yl)-6-[7-(2-methylbutan-2-yl)-9,9-dioctylfluoren-2-yl]cyclohexa-3,5-diene-1,2-diimine?
The InChIKey is ZOLKLHKEFFARCG-GXDDXODVSA-N. The full InChI is InChI=1S/C47H70N2/c1-11-15-17-19-21-23-31-47(32-24-22-20-18-16-12-2)41-33-35(37-29-30-40(46(7,8)14-4)44(49-10)43(37)48-9)25-27-38(41)39-28-26-36(34-42(39)47)45(5,6)13-3/h25-30,33-34H,11-24,31-32H2,1-10H3/b48-43-,49-44-.
What are the key properties of 1-N,2-N-dimethyl-3-(2-methylbutan-2-yl)-6-[7-(2-methylbutan-2-yl)-9,9-dioctylfluoren-2-yl]cyclohexa-3,5-diene-1,2-diimine?
1-N,2-N-dimethyl-3-(2-methylbutan-2-yl)-6-[7-(2-methylbutan-2-yl)-9,9-dioctylfluoren-2-yl]cyclohexa-3,5-diene-1,2-diimine has a molecular weight of 663.09 g/mol, XLogP of 14.04, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,2-N-dimethyl-3-(2-methylbutan-2-yl)-6-[7-(2-methylbutan-2-yl)-9,9-dioctylfluoren-2-yl]cyclohexa-3,5-diene-1,2-diimine is sourced from PubChem (CID 129212582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).