2-N-(4,4a,7,8-tetrahydronaphthalen-2-yl)-4a-methyl-2-N,4-N',4-N'-triphenylspiro[9aH-fluorene-9,9'-fluorene]-2,4'-diamine

C54H44N2 — CID 139470375

IUPAC2-N-(4,4a,7,8-tetrahydronaphthalen-2-yl)-4a-methyl-2-N,4-N',4-N'-triphenylspiro[9aH-fluorene-9,9'-fluorene]-2,4'-diamine
SMILESCC12C=CC(N(C3=CCC4C=CCCC4=C3)c3ccccc3)=CC1C1(c3ccccc3-c3c(N(c4ccccc4)c4ccccc4)cccc31)c1ccccc12
InChIInChI=1S/C54H44N2/c1-53-35-34-44(55(40-20-5-2-6-21-40)43-33-32-38-18-11-12-19-39(38)36-43)37-51(53)54(48-29-16-15-28-47(48)53)46-27-14-13-26-45(46)52-49(54)30-17-31-50(52)56(41-22-7-3-8-23-41)42-24-9-4-10-25-42/h2-11,13-18,20-31,33-38,51H,12,19,32H2,1H3
InChIKeyFLBUNBOOADVVSV-UHFFFAOYSA-N
MW720.96 g/mol
LogP13.50
Rot. Bonds6

About 2-N-(4,4a,7,8-tetrahydronaphthalen-2-yl)-4a-methyl-2-N,4-N',4-N'-triphenylspiro[9aH-fluorene-9,9'-fluorene]-2,4'-diamine

2-N-(4,4a,7,8-tetrahydronaphthalen-2-yl)-4a-methyl-2-N,4-N',4-N'-triphenylspiro[9aH-fluorene-9,9'-fluorene]-2,4'-diamine (PubChem CID 139470375) has the molecular formula C54H44N2 and a molecular weight of 720.96 g/mol. Its IUPAC name is 2-N-(4,4a,7,8-tetrahydronaphthalen-2-yl)-4a-methyl-2-N,4-N',4-N'-triphenylspiro[9aH-fluorene-9,9'-fluorene]-2,4'-diamine.

Molecular Properties

Compound Name2-N-(4,4a,7,8-tetrahydronaphthalen-2-yl)-4a-methyl-2-N,4-N',4-N'-triphenylspiro[9aH-fluorene-9,9'-fluorene]-2,4'-diamine
PubChem CID139470375
Molecular FormulaC54H44N2
Molecular Weight720.96 g/mol
Exact Mass720.35
IUPAC Name2-N-(4,4a,7,8-tetrahydronaphthalen-2-yl)-4a-methyl-2-N,4-N',4-N'-triphenylspiro[9aH-fluorene-9,9'-fluorene]-2,4'-diamine
SMILESCC12C=CC(N(C3=CCC4C=CCCC4=C3)c3ccccc3)=CC1C1(c3ccccc3-c3c(N(c4ccccc4)c4ccccc4)cccc31)c1ccccc12
InChIInChI=1S/C54H44N2/c1-53-35-34-44(55(40-20-5-2-6-21-40)43-33-32-38-18-11-12-19-39(38)36-43)37-51(53)54(48-29-16-15-28-47(48)53)46-27-14-13-26-45(46)52-49(54)30-17-31-50(52)56(41-22-7-3-8-23-41)42-24-9-4-10-25-42/h2-11,13-18,20-31,33-38,51H,12,19,32H2,1H3
InChIKeyFLBUNBOOADVVSV-UHFFFAOYSA-N
XLogP13.50
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.96
LogP ≤ 513.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

9,9-dimethyl-N-phenyl-N-[5-[3-(N-phenylanilino)phenyl]cyclohexa-1,5-dien-1-yl]fluoren-4-amine
CID 137469000
9,9-dimethyl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]-N-(4-phenylphenyl)fluoren-4-amine
CID 90294553
N-[4-(22-azahexacyclo[10.9.1.02,7.08,22.013,21.014,19]docosa-1(21),2,4,6,8,10,12,14,16-nonaen-16-yl)cyclohexa-1,5-dien-1-yl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-4-amine
CID 166711291
N,N-bis[4-(1-adamantyl)phenyl]-9,9-dimethylfluoren-4-amine
CID 162222684
1-N-[4-(1-adamantyl)phenyl]-3-N-(9,9-dimethylfluoren-4-yl)-1-N,3-N-diphenylbenzene-1,3-diamine
CID 155421662
N-[4-(9,9-dimethylfluoren-4-yl)phenyl]-N,2-diphenyl-5,5a-dihydrobenzo[g][1,3]benzoxazol-8-amine
CID 170024497
N-naphthalen-2-yl-N-phenylspiro[3,4-dihydrofluorene-9,9'-fluorene]-4'-amine
CID 145291040
9-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylsulfanyl)phenyl]-N-[4-[4-(N-[9-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylsulfanyl)phenyl]-4a-methyl-9-phenyl-9aH-fluoren-2-yl]-4-phenylanilino)phenyl]phenyl]-9-phenyl-N-(4-phenylphenyl)fluoren-2-amine
CID 138514185
N-(9,9-dimethyl-8,8a-dihydrofluoren-2-yl)-N-(9,9-dimethylfluoren-2-yl)-9,9'-spirobi[fluorene]-4-amine
CID 170243434
2-N-(3-methylcyclohexa-1,5-dien-1-yl)-2-N,4-N,4-N,9-tetraphenyl-9-[3-(7-phenylbenzo[c]fluoren-7-yl)phenyl]fluorene-2,4-diamine
CID 118204330
9,9-dimethyl-N-phenyl-N-(4-phenylphenyl)spiro[anthracene-10,9'-fluorene]-4'-amine
CID 142481112
9,9-dimethyl-2-N,2-N,5-N,5-N-tetraphenyl-2,3-dihydrofluorene-2,5-diamine
CID 146269900

Frequently Asked Questions

What is the IUPAC name of 2-N-(4,4a,7,8-tetrahydronaphthalen-2-yl)-4a-methyl-2-N,4-N',4-N'-triphenylspiro[9aH-fluorene-9,9'-fluorene]-2,4'-diamine?
The IUPAC name of 2-N-(4,4a,7,8-tetrahydronaphthalen-2-yl)-4a-methyl-2-N,4-N',4-N'-triphenylspiro[9aH-fluorene-9,9'-fluorene]-2,4'-diamine (CID 139470375) is 2-N-(4,4a,7,8-tetrahydronaphthalen-2-yl)-4a-methyl-2-N,4-N',4-N'-triphenylspiro[9aH-fluorene-9,9'-fluorene]-2,4'-diamine.
What is the SMILES notation for 2-N-(4,4a,7,8-tetrahydronaphthalen-2-yl)-4a-methyl-2-N,4-N',4-N'-triphenylspiro[9aH-fluorene-9,9'-fluorene]-2,4'-diamine?
The canonical SMILES for 2-N-(4,4a,7,8-tetrahydronaphthalen-2-yl)-4a-methyl-2-N,4-N',4-N'-triphenylspiro[9aH-fluorene-9,9'-fluorene]-2,4'-diamine is CC12C=CC(N(C3=CCC4C=CCCC4=C3)c3ccccc3)=CC1C1(c3ccccc3-c3c(N(c4ccccc4)c4ccccc4)cccc31)c1ccccc12.
What is the InChIKey of 2-N-(4,4a,7,8-tetrahydronaphthalen-2-yl)-4a-methyl-2-N,4-N',4-N'-triphenylspiro[9aH-fluorene-9,9'-fluorene]-2,4'-diamine?
The InChIKey is FLBUNBOOADVVSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H44N2/c1-53-35-34-44(55(40-20-5-2-6-21-40)43-33-32-38-18-11-12-19-39(38)36-43)37-51(53)54(48-29-16-15-28-47(48)53)46-27-14-13-26-45(46)52-49(54)30-17-31-50(52)56(41-22-7-3-8-23-41)42-24-9-4-10-25-42/h2-11,13-18,20-31,33-38,51H,12,19,32H2,1H3.
What are the key properties of 2-N-(4,4a,7,8-tetrahydronaphthalen-2-yl)-4a-methyl-2-N,4-N',4-N'-triphenylspiro[9aH-fluorene-9,9'-fluorene]-2,4'-diamine?
2-N-(4,4a,7,8-tetrahydronaphthalen-2-yl)-4a-methyl-2-N,4-N',4-N'-triphenylspiro[9aH-fluorene-9,9'-fluorene]-2,4'-diamine has a molecular weight of 720.96 g/mol, XLogP of 13.50, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4,4a,7,8-tetrahydronaphthalen-2-yl)-4a-methyl-2-N,4-N',4-N'-triphenylspiro[9aH-fluorene-9,9'-fluorene]-2,4'-diamine is sourced from PubChem (CID 139470375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).