N,N-diphenyl-3-[10-[10-[3-(N-phenylanilino)phenyl]anthracen-9-yl]-1,9a-dihydroanthracen-9-yl]aniline

C64H46N2 — CID 89363702

IUPACN,N-diphenyl-3-[10-[10-[3-(N-phenylanilino)phenyl]anthracen-9-yl]-1,9a-dihydroanthracen-9-yl]aniline
SMILESC1=CCC2C(=C1)C(c1c3ccccc3c(-c3cccc(N(c4ccccc4)c4ccccc4)c3)c3ccccc13)=c1ccccc1=C2c1cccc(N(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C64H46N2/c1-5-25-47(26-6-1)65(48-27-7-2-8-28-48)51-33-21-23-45(43-51)61-53-35-13-17-39-57(53)63(58-40-18-14-36-54(58)61)64-59-41-19-15-37-55(59)62(56-38-16-20-42-60(56)64)46-24-22-34-52(44-46)66(49-29-9-3-10-30-49)50-31-11-4-12-32-50/h1-37,39-44,56H,38H2
InChIKeyAOIKYXJQOHRUNW-UHFFFAOYSA-N
MW843.09 g/mol
LogP15.51
Rot. Bonds9

About N,N-diphenyl-3-[10-[10-[3-(N-phenylanilino)phenyl]anthracen-9-yl]-1,9a-dihydroanthracen-9-yl]aniline

N,N-diphenyl-3-[10-[10-[3-(N-phenylanilino)phenyl]anthracen-9-yl]-1,9a-dihydroanthracen-9-yl]aniline (PubChem CID 89363702) has the molecular formula C64H46N2 and a molecular weight of 843.09 g/mol. Its IUPAC name is N,N-diphenyl-3-[10-[10-[3-(N-phenylanilino)phenyl]anthracen-9-yl]-1,9a-dihydroanthracen-9-yl]aniline.

Molecular Properties

Compound NameN,N-diphenyl-3-[10-[10-[3-(N-phenylanilino)phenyl]anthracen-9-yl]-1,9a-dihydroanthracen-9-yl]aniline
PubChem CID89363702
Molecular FormulaC64H46N2
Molecular Weight843.09 g/mol
Exact Mass842.37
IUPAC NameN,N-diphenyl-3-[10-[10-[3-(N-phenylanilino)phenyl]anthracen-9-yl]-1,9a-dihydroanthracen-9-yl]aniline
SMILESC1=CCC2C(=C1)C(c1c3ccccc3c(-c3cccc(N(c4ccccc4)c4ccccc4)c3)c3ccccc13)=c1ccccc1=C2c1cccc(N(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C64H46N2/c1-5-25-47(26-6-1)65(48-27-7-2-8-28-48)51-33-21-23-45(43-51)61-53-35-13-17-39-57(53)63(58-40-18-14-36-54(58)61)64-59-41-19-15-37-55(59)62(56-38-16-20-42-60(56)64)46-24-22-34-52(44-46)66(49-29-9-3-10-30-49)50-31-11-4-12-32-50/h1-37,39-44,56H,38H2
InChIKeyAOIKYXJQOHRUNW-UHFFFAOYSA-N
XLogP15.51
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.09
LogP ≤ 515.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[10-(3-tert-butylphenyl)-1,9a-dihydroanthracen-9-yl]-8-[10-(3-tert-butylphenyl)anthracen-9-yl]dibenzofuran
CID 170032189
N,3-diphenyl-N-[3-[10-[3-[10-[3-(N-(3-phenylphenyl)anilino)phenyl]anthracen-9-yl]phenyl]anthracen-9-yl]phenyl]aniline
CID 59194316
N,N-diphenyl-3-[10-[4-[10-[3-(N-phenylanilino)phenyl]anthracen-9-yl]naphthalen-1-yl]anthracen-9-yl]aniline
CID 59194325
1,2,3,5,6,7,8,9,10,11,12-undecafluoro-4-[5-[10-(2,3,4,5,6-pentafluorophenyl)-1,9a-dihydroanthracen-9-yl]naphthalen-1-yl]benzo[a]anthracene
CID 123923293
1-N-phenyl-1-N-[4-(10-phenylanthracen-9-yl)phenyl]-4-N,4-N-bis(3-phenylphenyl)benzene-1,4-diamine
CID 59221815
3-(10-naphthalen-1-ylanthracen-9-yl)-N,N-diphenylaniline
CID 164717619
21-(10-phenyl-1,9a-dihydroanthracen-9-yl)-6-(10-phenylanthracen-9-yl)-3,24-dioxahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,19,21-decaene
CID 130225737
N-[3-[10-[3-[10-(3-methylphenyl)anthracen-9-yl]phenyl]anthracen-9-yl]phenyl]-N,3-diphenylaniline
CID 143566974
N-[3-[10-[3-[10-[3-(N-naphthalen-1-ylanilino)phenyl]anthracen-9-yl]phenyl]anthracen-9-yl]phenyl]-N-phenylnaphthalen-1-amine
CID 59194309
N-phenyl-N-[3-[12-[3-(N-phenylanilino)phenyl]tetracen-5-yl]phenyl]naphthalen-1-amine
CID 59987787
3-phenyl-N-[4-(10-phenylphenanthren-9-yl)phenyl]-N-[3-(4-phenylphenyl)phenyl]aniline
CID 155304955
3-phenyl-N-[3-[3-(N-phenylanilino)phenyl]phenyl]-N-(3-phenylphenyl)aniline
CID 126731391

Frequently Asked Questions

What is the IUPAC name of N,N-diphenyl-3-[10-[10-[3-(N-phenylanilino)phenyl]anthracen-9-yl]-1,9a-dihydroanthracen-9-yl]aniline?
The IUPAC name of N,N-diphenyl-3-[10-[10-[3-(N-phenylanilino)phenyl]anthracen-9-yl]-1,9a-dihydroanthracen-9-yl]aniline (CID 89363702) is N,N-diphenyl-3-[10-[10-[3-(N-phenylanilino)phenyl]anthracen-9-yl]-1,9a-dihydroanthracen-9-yl]aniline.
What is the SMILES notation for N,N-diphenyl-3-[10-[10-[3-(N-phenylanilino)phenyl]anthracen-9-yl]-1,9a-dihydroanthracen-9-yl]aniline?
The canonical SMILES for N,N-diphenyl-3-[10-[10-[3-(N-phenylanilino)phenyl]anthracen-9-yl]-1,9a-dihydroanthracen-9-yl]aniline is C1=CCC2C(=C1)C(c1c3ccccc3c(-c3cccc(N(c4ccccc4)c4ccccc4)c3)c3ccccc13)=c1ccccc1=C2c1cccc(N(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of N,N-diphenyl-3-[10-[10-[3-(N-phenylanilino)phenyl]anthracen-9-yl]-1,9a-dihydroanthracen-9-yl]aniline?
The InChIKey is AOIKYXJQOHRUNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H46N2/c1-5-25-47(26-6-1)65(48-27-7-2-8-28-48)51-33-21-23-45(43-51)61-53-35-13-17-39-57(53)63(58-40-18-14-36-54(58)61)64-59-41-19-15-37-55(59)62(56-38-16-20-42-60(56)64)46-24-22-34-52(44-46)66(49-29-9-3-10-30-49)50-31-11-4-12-32-50/h1-37,39-44,56H,38H2.
What are the key properties of N,N-diphenyl-3-[10-[10-[3-(N-phenylanilino)phenyl]anthracen-9-yl]-1,9a-dihydroanthracen-9-yl]aniline?
N,N-diphenyl-3-[10-[10-[3-(N-phenylanilino)phenyl]anthracen-9-yl]-1,9a-dihydroanthracen-9-yl]aniline has a molecular weight of 843.09 g/mol, XLogP of 15.51, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diphenyl-3-[10-[10-[3-(N-phenylanilino)phenyl]anthracen-9-yl]-1,9a-dihydroanthracen-9-yl]aniline is sourced from PubChem (CID 89363702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).