ethane;4-(10-phenanthren-3-ylanthracen-9-yl)-N,N-diphenylaniline

C48H37N — CID 143847474

IUPACethane;4-(10-phenanthren-3-ylanthracen-9-yl)-N,N-diphenylaniline
SMILESCC.c1ccc(N(c2ccccc2)c2ccc(-c3c4ccccc4c(-c4ccc5ccc6ccccc6c5c4)c4ccccc34)cc2)cc1
InChIInChI=1S/C46H31N.C2H6/c1-3-14-36(15-4-1)47(37-16-5-2-6-17-37)38-29-27-34(28-30-38)45-40-19-9-11-21-42(40)46(43-22-12-10-20-41(43)45)35-26-25-33-24-23-32-13-7-8-18-39(32)44(33)31-35;1-2/h1-31H;1-2H3
InChIKeyOOYUHJHYYKNWKB-UHFFFAOYSA-N
MW627.83 g/mol
LogP14.13
Rot. Bonds5

About ethane;4-(10-phenanthren-3-ylanthracen-9-yl)-N,N-diphenylaniline

ethane;4-(10-phenanthren-3-ylanthracen-9-yl)-N,N-diphenylaniline (PubChem CID 143847474) has the molecular formula C48H37N and a molecular weight of 627.83 g/mol. Its IUPAC name is ethane;4-(10-phenanthren-3-ylanthracen-9-yl)-N,N-diphenylaniline.

Molecular Properties

Compound Nameethane;4-(10-phenanthren-3-ylanthracen-9-yl)-N,N-diphenylaniline
PubChem CID143847474
Molecular FormulaC48H37N
Molecular Weight627.83 g/mol
Exact Mass627.29
IUPAC Nameethane;4-(10-phenanthren-3-ylanthracen-9-yl)-N,N-diphenylaniline
SMILESCC.c1ccc(N(c2ccccc2)c2ccc(-c3c4ccccc4c(-c4ccc5ccc6ccccc6c5c4)c4ccccc34)cc2)cc1
InChIInChI=1S/C46H31N.C2H6/c1-3-14-36(15-4-1)47(37-16-5-2-6-17-37)38-29-27-34(28-30-38)45-40-19-9-11-21-42(40)46(43-22-12-10-20-41(43)45)35-26-25-33-24-23-32-13-7-8-18-39(32)44(33)31-35;1-2/h1-31H;1-2H3
InChIKeyOOYUHJHYYKNWKB-UHFFFAOYSA-N
XLogP14.13
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.83
LogP ≤ 514.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

3,6-bis(10-phenylanthracen-9-yl)phenanthrene;9-(4-naphthalen-1-ylphenyl)-10-phenanthren-3-ylanthracene;4-(10-phenanthren-3-ylanthracen-9-yl)-N,N-diphenylaniline
CID 159532713
4-(9,10-dinaphthalen-2-ylanthracen-2-yl)-N-phenyl-N-[4-(10-phenylanthracen-9-yl)phenyl]aniline;9,10-dinaphthalen-2-yl-2,6-bis(10-naphthalen-2-ylanthracen-9-yl)anthracene;9,10-dinaphthalen-2-yl-2,6-bis(10-phenylanthracen-9-yl)anthracene
CID 159179813
4-anthracen-9-yl-N,N-diphenylaniline
CID 20625761
N,N-diphenyl-4-(6-picen-2-ylnaphthalen-2-yl)aniline
CID 58511216
4-methyl-N-(4-phenanthren-3-ylphenyl)-N-(4-phenylphenyl)aniline
CID 118122906
9,10-dinaphthalen-2-ylanthracene;2-N,2-N,6-N,6-N,9,10-hexakis-phenylanthracene-2,6-diamine
CID 161402178
N-(4-chrysen-3-ylphenyl)-4-phenyl-N-(4-phenylphenyl)aniline
CID 170135838
1-N-phenyl-1-N-[4-(10-phenylanthracen-9-yl)phenyl]-4-N,4-N-bis(4-phenylphenyl)benzene-1,4-diamine
CID 59221806
4-N-[4-[10-(4-tert-butylphenyl)anthracen-9-yl]phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine
CID 59221775
4-N-(4-methylphenyl)-1-N,1-N-diphenyl-4-N-[4-(10-phenylanthracen-9-yl)phenyl]benzene-1,4-diamine
CID 59221804
9-methyl-10-phenanthren-3-ylanthracene
CID 123866149
4-[4-(N-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]anilino)phenyl]-N,N-diphenylaniline
CID 59221810

Frequently Asked Questions

What is the IUPAC name of ethane;4-(10-phenanthren-3-ylanthracen-9-yl)-N,N-diphenylaniline?
The IUPAC name of ethane;4-(10-phenanthren-3-ylanthracen-9-yl)-N,N-diphenylaniline (CID 143847474) is ethane;4-(10-phenanthren-3-ylanthracen-9-yl)-N,N-diphenylaniline.
What is the SMILES notation for ethane;4-(10-phenanthren-3-ylanthracen-9-yl)-N,N-diphenylaniline?
The canonical SMILES for ethane;4-(10-phenanthren-3-ylanthracen-9-yl)-N,N-diphenylaniline is CC.c1ccc(N(c2ccccc2)c2ccc(-c3c4ccccc4c(-c4ccc5ccc6ccccc6c5c4)c4ccccc34)cc2)cc1.
What is the InChIKey of ethane;4-(10-phenanthren-3-ylanthracen-9-yl)-N,N-diphenylaniline?
The InChIKey is OOYUHJHYYKNWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H31N.C2H6/c1-3-14-36(15-4-1)47(37-16-5-2-6-17-37)38-29-27-34(28-30-38)45-40-19-9-11-21-42(40)46(43-22-12-10-20-41(43)45)35-26-25-33-24-23-32-13-7-8-18-39(32)44(33)31-35;1-2/h1-31H;1-2H3.
What are the key properties of ethane;4-(10-phenanthren-3-ylanthracen-9-yl)-N,N-diphenylaniline?
ethane;4-(10-phenanthren-3-ylanthracen-9-yl)-N,N-diphenylaniline has a molecular weight of 627.83 g/mol, XLogP of 14.13, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-(10-phenanthren-3-ylanthracen-9-yl)-N,N-diphenylaniline is sourced from PubChem (CID 143847474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).