2-N-(9,9-dimethylfluoren-2-yl)-2-N-[4-(N-(3-methoxyphenyl)anilino)phenyl]-6-N,6-N-diphenylnaphthalene-2,6-diamine

C56H45N3O — CID 163509487

IUPAC2-N-(9,9-dimethylfluoren-2-yl)-2-N-[4-(N-(3-methoxyphenyl)anilino)phenyl]-6-N,6-N-diphenylnaphthalene-2,6-diamine
SMILESCOc1cccc(N(c2ccccc2)c2ccc(N(c3ccc4c(c3)C(C)(C)c3ccccc3-4)c3ccc4cc(N(c5ccccc5)c5ccccc5)ccc4c3)cc2)c1
InChIInChI=1S/C56H45N3O/c1-56(2)54-25-14-13-24-52(54)53-35-34-50(39-55(53)56)59(46-32-30-45(31-33-46)58(44-20-11-6-12-21-44)47-22-15-23-51(38-47)60-3)49-29-27-40-36-48(28-26-41(40)37-49)57(42-16-7-4-8-17-42)43-18-9-5-10-19-43/h4-39H,1-3H3
InChIKeyDBMHPOMYKVJUKC-UHFFFAOYSA-N
MW776.00 g/mol
LogP15.56
Rot. Bonds10

About 2-N-(9,9-dimethylfluoren-2-yl)-2-N-[4-(N-(3-methoxyphenyl)anilino)phenyl]-6-N,6-N-diphenylnaphthalene-2,6-diamine

2-N-(9,9-dimethylfluoren-2-yl)-2-N-[4-(N-(3-methoxyphenyl)anilino)phenyl]-6-N,6-N-diphenylnaphthalene-2,6-diamine (PubChem CID 163509487) has the molecular formula C56H45N3O and a molecular weight of 776.00 g/mol. Its IUPAC name is 2-N-(9,9-dimethylfluoren-2-yl)-2-N-[4-(N-(3-methoxyphenyl)anilino)phenyl]-6-N,6-N-diphenylnaphthalene-2,6-diamine.

Molecular Properties

Compound Name2-N-(9,9-dimethylfluoren-2-yl)-2-N-[4-(N-(3-methoxyphenyl)anilino)phenyl]-6-N,6-N-diphenylnaphthalene-2,6-diamine
PubChem CID163509487
Molecular FormulaC56H45N3O
Molecular Weight776.00 g/mol
Exact Mass775.36
IUPAC Name2-N-(9,9-dimethylfluoren-2-yl)-2-N-[4-(N-(3-methoxyphenyl)anilino)phenyl]-6-N,6-N-diphenylnaphthalene-2,6-diamine
SMILESCOc1cccc(N(c2ccccc2)c2ccc(N(c3ccc4c(c3)C(C)(C)c3ccccc3-4)c3ccc4cc(N(c5ccccc5)c5ccccc5)ccc4c3)cc2)c1
InChIInChI=1S/C56H45N3O/c1-56(2)54-25-14-13-24-52(54)53-35-34-50(39-55(53)56)59(46-32-30-45(31-33-46)58(44-20-11-6-12-21-44)47-22-15-23-51(38-47)60-3)49-29-27-40-36-48(28-26-41(40)37-49)57(42-16-7-4-8-17-42)43-18-9-5-10-19-43/h4-39H,1-3H3
InChIKeyDBMHPOMYKVJUKC-UHFFFAOYSA-N
XLogP15.56
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.00
LogP ≤ 515.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-bis(4-methoxyphenyl)-9,9-dimethylfluoren-2-amine
CID 20734434
N-(9,9-dimethylfluoren-2-yl)-11,11-dimethyl-N-phenylbenzo[b]fluoren-7-amine
CID 156554324
2-N,2-N',7-N,7-N'-tetrakis(9,9-dimethylfluoren-2-yl)-2-N,2-N',7-N,7-N'-tetrakis(4-methoxyphenyl)-9,9'-spirobi[fluorene]-2,2',7,7'-tetramine
CID 134516059
3,6-dichloro-2-N,7-N-bis(9,9-dimethylfluoren-2-yl)-2-N,7-N-bis(3-methoxyphenyl)-9,9-dimethylfluorene-2,7-diamine
CID 23561725
N-[4-[4-[(9,9-dimethylfluoren-2-yl)-naphthalen-2-ylamino]phenyl]phenyl]-9,9-dimethyl-N-naphthalen-2-ylfluoren-2-amine
CID 58982933
4-N-(9,9-dimethylfluoren-2-yl)-1-N,1-N-diphenyl-4-N-[4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]benzene-1,4-diamine
CID 59025126
N-(9,9-dimethylfluoren-2-yl)-N-phenyl-5-[3-(N-phenylanilino)naphthalen-2-yl]phenanthren-2-amine
CID 170285516
N-(9,9-dimethylfluoren-2-yl)-N-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)-15,15-dimethyltetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-amine
CID 129118409
3-N-(9,9-dimethylfluoren-2-yl)-1-N-(10,10-dimethyl-17-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaenyl)-1-N,3-N-diphenylbenzene-1,3-diamine
CID 171052166
N-(9,9-dimethylfluoren-2-yl)-9,9-dimethyl-N-(6-methylnaphthalen-2-yl)fluoren-2-amine
CID 146644241
1-N,1-N-bis[4-(N-(9,9-dimethylfluoren-2-yl)-4-methoxyanilino)phenyl]-4-N-(4-methoxyphenyl)-4-N-(9-methyl-9H-fluoren-3-yl)benzene-1,4-diamine
CID 123541710
N-[4-[2-[4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine
CID 121298487

Frequently Asked Questions

What is the IUPAC name of 2-N-(9,9-dimethylfluoren-2-yl)-2-N-[4-(N-(3-methoxyphenyl)anilino)phenyl]-6-N,6-N-diphenylnaphthalene-2,6-diamine?
The IUPAC name of 2-N-(9,9-dimethylfluoren-2-yl)-2-N-[4-(N-(3-methoxyphenyl)anilino)phenyl]-6-N,6-N-diphenylnaphthalene-2,6-diamine (CID 163509487) is 2-N-(9,9-dimethylfluoren-2-yl)-2-N-[4-(N-(3-methoxyphenyl)anilino)phenyl]-6-N,6-N-diphenylnaphthalene-2,6-diamine.
What is the SMILES notation for 2-N-(9,9-dimethylfluoren-2-yl)-2-N-[4-(N-(3-methoxyphenyl)anilino)phenyl]-6-N,6-N-diphenylnaphthalene-2,6-diamine?
The canonical SMILES for 2-N-(9,9-dimethylfluoren-2-yl)-2-N-[4-(N-(3-methoxyphenyl)anilino)phenyl]-6-N,6-N-diphenylnaphthalene-2,6-diamine is COc1cccc(N(c2ccccc2)c2ccc(N(c3ccc4c(c3)C(C)(C)c3ccccc3-4)c3ccc4cc(N(c5ccccc5)c5ccccc5)ccc4c3)cc2)c1.
What is the InChIKey of 2-N-(9,9-dimethylfluoren-2-yl)-2-N-[4-(N-(3-methoxyphenyl)anilino)phenyl]-6-N,6-N-diphenylnaphthalene-2,6-diamine?
The InChIKey is DBMHPOMYKVJUKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H45N3O/c1-56(2)54-25-14-13-24-52(54)53-35-34-50(39-55(53)56)59(46-32-30-45(31-33-46)58(44-20-11-6-12-21-44)47-22-15-23-51(38-47)60-3)49-29-27-40-36-48(28-26-41(40)37-49)57(42-16-7-4-8-17-42)43-18-9-5-10-19-43/h4-39H,1-3H3.
What are the key properties of 2-N-(9,9-dimethylfluoren-2-yl)-2-N-[4-(N-(3-methoxyphenyl)anilino)phenyl]-6-N,6-N-diphenylnaphthalene-2,6-diamine?
2-N-(9,9-dimethylfluoren-2-yl)-2-N-[4-(N-(3-methoxyphenyl)anilino)phenyl]-6-N,6-N-diphenylnaphthalene-2,6-diamine has a molecular weight of 776.00 g/mol, XLogP of 15.56, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(9,9-dimethylfluoren-2-yl)-2-N-[4-(N-(3-methoxyphenyl)anilino)phenyl]-6-N,6-N-diphenylnaphthalene-2,6-diamine is sourced from PubChem (CID 163509487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).