9-N,9-N,10-N,10-N-tetrakis(2,6-difluorophenyl)-2,6-bis(2-methylhexan-2-yl)anthracene-9,10-diamine

C52H48F8N2 — CID 59861538

IUPAC9-N,9-N,10-N,10-N-tetrakis(2,6-difluorophenyl)-2,6-bis(2-methylhexan-2-yl)anthracene-9,10-diamine
SMILESCCCCC(C)(C)c1ccc2c(N(c3c(F)cccc3F)c3c(F)cccc3F)c3cc(C(C)(C)CCCC)ccc3c(N(c3c(F)cccc3F)c3c(F)cccc3F)c2c1
InChIInChI=1S/C52H48F8N2/c1-7-9-27-51(3,4)31-23-25-33-35(29-31)45(61(47-37(53)15-11-16-38(47)54)48-39(55)17-12-18-40(48)56)34-26-24-32(52(5,6)28-10-8-2)30-36(34)46(33)62(49-41(57)19-13-20-42(49)58)50-43(59)21-14-22-44(50)60/h11-26,29-30H,7-10,27-28H2,1-6H3
InChIKeyUTHVOKWHISKZMP-UHFFFAOYSA-N
MW852.95 g/mol
LogP16.98
Rot. Bonds14

About 9-N,9-N,10-N,10-N-tetrakis(2,6-difluorophenyl)-2,6-bis(2-methylhexan-2-yl)anthracene-9,10-diamine

9-N,9-N,10-N,10-N-tetrakis(2,6-difluorophenyl)-2,6-bis(2-methylhexan-2-yl)anthracene-9,10-diamine (PubChem CID 59861538) has the molecular formula C52H48F8N2 and a molecular weight of 852.95 g/mol. Its IUPAC name is 9-N,9-N,10-N,10-N-tetrakis(2,6-difluorophenyl)-2,6-bis(2-methylhexan-2-yl)anthracene-9,10-diamine.

Molecular Properties

Compound Name9-N,9-N,10-N,10-N-tetrakis(2,6-difluorophenyl)-2,6-bis(2-methylhexan-2-yl)anthracene-9,10-diamine
PubChem CID59861538
Molecular FormulaC52H48F8N2
Molecular Weight852.95 g/mol
Exact Mass852.37
IUPAC Name9-N,9-N,10-N,10-N-tetrakis(2,6-difluorophenyl)-2,6-bis(2-methylhexan-2-yl)anthracene-9,10-diamine
SMILESCCCCC(C)(C)c1ccc2c(N(c3c(F)cccc3F)c3c(F)cccc3F)c3cc(C(C)(C)CCCC)ccc3c(N(c3c(F)cccc3F)c3c(F)cccc3F)c2c1
InChIInChI=1S/C52H48F8N2/c1-7-9-27-51(3,4)31-23-25-33-35(29-31)45(61(47-37(53)15-11-16-38(47)54)48-39(55)17-12-18-40(48)56)34-26-24-32(52(5,6)28-10-8-2)30-36(34)46(33)62(49-41(57)19-13-20-42(49)58)50-43(59)21-14-22-44(50)60/h11-26,29-30H,7-10,27-28H2,1-6H3
InChIKeyUTHVOKWHISKZMP-UHFFFAOYSA-N
XLogP16.98
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.95
LogP ≤ 516.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diaminobenzene_3', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

9-N,10-N-bis(3-carbazol-9-ylphenyl)-2,6-bis(2-methylhexan-2-yl)-9-N,10-N-bis[4-(4-phenylphenyl)phenyl]anthracene-9,10-diamine
CID 46836920
1,2-difluoro-4-(2-methyloctan-2-yl)benzene
CID 146181426
CID 159171231
CID 159171231
N-[4-(2-methylhexan-2-yl)phenyl]-4-[(E)-2-[4-[(E)-2-[4-(N-[4-(2-methylhexan-2-yl)phenyl]anilino)phenyl]ethenyl]phenyl]ethenyl]-N-phenylaniline
CID 90305123
1-fluoro-2-(2-methyloctan-2-yl)benzene
CID 155122993
4-(3-ethylphenyl)-4-methylpentan-1-amine
CID 70653652
2,4-difluoro-1-(2-methylhexan-2-yl)benzene
CID 166973409
2,6-ditert-butyl-9-N,10-N-bis(4-methylphenyl)-9-N,10-N-bis(4-octoxyphenyl)anthracene-9,10-diamine
CID 59372339
2-fluoro-6-(5-methyldodecan-5-yl)pyridine
CID 138690442
1-(3-methylheptan-3-yl)-4-(trifluoromethyl)benzene
CID 146621194
5-(2-methyloctan-2-yl)-2-naphthalen-1-ylphenol
CID 70513024
9-N,10-N-bis(4-bromophenyl)-2,6-ditert-butyl-9-N,10-N-bis(4-tert-butylphenyl)anthracene-9,10-diamine
CID 59372230

Frequently Asked Questions

What is the IUPAC name of 9-N,9-N,10-N,10-N-tetrakis(2,6-difluorophenyl)-2,6-bis(2-methylhexan-2-yl)anthracene-9,10-diamine?
The IUPAC name of 9-N,9-N,10-N,10-N-tetrakis(2,6-difluorophenyl)-2,6-bis(2-methylhexan-2-yl)anthracene-9,10-diamine (CID 59861538) is 9-N,9-N,10-N,10-N-tetrakis(2,6-difluorophenyl)-2,6-bis(2-methylhexan-2-yl)anthracene-9,10-diamine.
What is the SMILES notation for 9-N,9-N,10-N,10-N-tetrakis(2,6-difluorophenyl)-2,6-bis(2-methylhexan-2-yl)anthracene-9,10-diamine?
The canonical SMILES for 9-N,9-N,10-N,10-N-tetrakis(2,6-difluorophenyl)-2,6-bis(2-methylhexan-2-yl)anthracene-9,10-diamine is CCCCC(C)(C)c1ccc2c(N(c3c(F)cccc3F)c3c(F)cccc3F)c3cc(C(C)(C)CCCC)ccc3c(N(c3c(F)cccc3F)c3c(F)cccc3F)c2c1.
What is the InChIKey of 9-N,9-N,10-N,10-N-tetrakis(2,6-difluorophenyl)-2,6-bis(2-methylhexan-2-yl)anthracene-9,10-diamine?
The InChIKey is UTHVOKWHISKZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H48F8N2/c1-7-9-27-51(3,4)31-23-25-33-35(29-31)45(61(47-37(53)15-11-16-38(47)54)48-39(55)17-12-18-40(48)56)34-26-24-32(52(5,6)28-10-8-2)30-36(34)46(33)62(49-41(57)19-13-20-42(49)58)50-43(59)21-14-22-44(50)60/h11-26,29-30H,7-10,27-28H2,1-6H3.
What are the key properties of 9-N,9-N,10-N,10-N-tetrakis(2,6-difluorophenyl)-2,6-bis(2-methylhexan-2-yl)anthracene-9,10-diamine?
9-N,9-N,10-N,10-N-tetrakis(2,6-difluorophenyl)-2,6-bis(2-methylhexan-2-yl)anthracene-9,10-diamine has a molecular weight of 852.95 g/mol, XLogP of 16.98, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-N,9-N,10-N,10-N-tetrakis(2,6-difluorophenyl)-2,6-bis(2-methylhexan-2-yl)anthracene-9,10-diamine is sourced from PubChem (CID 59861538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).