N-[4-(4,4a-dihydrophenanthren-2-yl)phenyl]-3-phenyl-N-[4-(10-phenylphenanthren-9-yl)phenyl]aniline

C58H41N — CID 155303596

IUPACN-[4-(4,4a-dihydrophenanthren-2-yl)phenyl]-3-phenyl-N-[4-(10-phenylphenanthren-9-yl)phenyl]aniline
SMILESC1=Cc2ccccc2C2CC=C(c3ccc(N(c4ccc(-c5c(-c6ccccc6)c6ccccc6c6ccccc56)cc4)c4cccc(-c5ccccc5)c4)cc3)C=C12
InChIInChI=1S/C58H41N/c1-3-14-40(15-4-1)45-19-13-20-50(39-45)59(48-33-28-41(29-34-48)46-32-37-52-47(38-46)27-26-42-16-7-8-21-51(42)52)49-35-30-44(31-36-49)58-56-25-12-10-23-54(56)53-22-9-11-24-55(53)57(58)43-17-5-2-6-18-43/h1-36,38-39,52H,37H2
InChIKeyIANDMDDOBABJBK-UHFFFAOYSA-N
MW751.97 g/mol
LogP15.99
Rot. Bonds7

About N-[4-(4,4a-dihydrophenanthren-2-yl)phenyl]-3-phenyl-N-[4-(10-phenylphenanthren-9-yl)phenyl]aniline

N-[4-(4,4a-dihydrophenanthren-2-yl)phenyl]-3-phenyl-N-[4-(10-phenylphenanthren-9-yl)phenyl]aniline (PubChem CID 155303596) has the molecular formula C58H41N and a molecular weight of 751.97 g/mol. Its IUPAC name is N-[4-(4,4a-dihydrophenanthren-2-yl)phenyl]-3-phenyl-N-[4-(10-phenylphenanthren-9-yl)phenyl]aniline.

Molecular Properties

Compound NameN-[4-(4,4a-dihydrophenanthren-2-yl)phenyl]-3-phenyl-N-[4-(10-phenylphenanthren-9-yl)phenyl]aniline
PubChem CID155303596
Molecular FormulaC58H41N
Molecular Weight751.97 g/mol
Exact Mass751.32
IUPAC NameN-[4-(4,4a-dihydrophenanthren-2-yl)phenyl]-3-phenyl-N-[4-(10-phenylphenanthren-9-yl)phenyl]aniline
SMILESC1=Cc2ccccc2C2CC=C(c3ccc(N(c4ccc(-c5c(-c6ccccc6)c6ccccc6c6ccccc56)cc4)c4cccc(-c5ccccc5)c4)cc3)C=C12
InChIInChI=1S/C58H41N/c1-3-14-40(15-4-1)45-19-13-20-50(39-45)59(48-33-28-41(29-34-48)46-32-37-52-47(38-46)27-26-42-16-7-8-21-51(42)52)49-35-30-44(31-36-49)58-56-25-12-10-23-54(56)53-22-9-11-24-55(53)57(58)43-17-5-2-6-18-43/h1-36,38-39,52H,37H2
InChIKeyIANDMDDOBABJBK-UHFFFAOYSA-N
XLogP15.99
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.97
LogP ≤ 515.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-phenyl-N-[4-(10-phenylphenanthren-9-yl)phenyl]-N-[3-(4-phenylphenyl)phenyl]aniline
CID 155304955
1-N-phenyl-1-N-[4-(10-phenylanthracen-9-yl)phenyl]-4-N,4-N-bis(3-phenylphenyl)benzene-1,4-diamine
CID 59221815
N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-3,5-diphenyl-N-[4-(4-phenylphenyl)phenyl]aniline
CID 169064457
3-(10-phenylphenanthren-9-yl)-N-(4-phenylphenyl)-N-[4-(2-phenylphenyl)phenyl]aniline
CID 134453682
N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-N,3,5-triphenylaniline
CID 169063469
10-phenyl-N-(3-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]phenanthren-9-amine
CID 155304643
N-[4-(9,10-diphenylphenanthren-1-yl)phenyl]-N-[4-(2,3-diphenylphenyl)phenyl]-3-phenylaniline
CID 169064542
N-[4-(9,10-diphenylphenanthren-2-yl)phenyl]-N-[4-(2,3-diphenylphenyl)phenyl]-3-phenylaniline
CID 169062227
N,3-diphenyl-N-[4-[4-(3-phenyl-N-(3-phenylphenyl)anilino)phenyl]phenyl]aniline
CID 59090384
N,3-diphenyl-N-[4-[4-(N-[4-[4-(N-[4-[4-(N-(3-phenylphenyl)anilino)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]phenyl]aniline
CID 22013506
N,N-diphenyl-3-[4-[3-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]aniline;N,N-diphenyl-3-[4-[3-(N-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]anilino)phenyl]phenyl]aniline;N-phenyl-3-[4-[4-(N-phenylanilino)phenyl]phenyl]-N-[3-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]aniline;N-phenyl-3-[4-[4-(N-phenylanilino)phenyl]phenyl]-N-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]aniline
CID 159305688
N-(3-naphthalen-2-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-9,10-diphenylphenanthren-2-amine
CID 169062788

Frequently Asked Questions

What is the IUPAC name of N-[4-(4,4a-dihydrophenanthren-2-yl)phenyl]-3-phenyl-N-[4-(10-phenylphenanthren-9-yl)phenyl]aniline?
The IUPAC name of N-[4-(4,4a-dihydrophenanthren-2-yl)phenyl]-3-phenyl-N-[4-(10-phenylphenanthren-9-yl)phenyl]aniline (CID 155303596) is N-[4-(4,4a-dihydrophenanthren-2-yl)phenyl]-3-phenyl-N-[4-(10-phenylphenanthren-9-yl)phenyl]aniline.
What is the SMILES notation for N-[4-(4,4a-dihydrophenanthren-2-yl)phenyl]-3-phenyl-N-[4-(10-phenylphenanthren-9-yl)phenyl]aniline?
The canonical SMILES for N-[4-(4,4a-dihydrophenanthren-2-yl)phenyl]-3-phenyl-N-[4-(10-phenylphenanthren-9-yl)phenyl]aniline is C1=Cc2ccccc2C2CC=C(c3ccc(N(c4ccc(-c5c(-c6ccccc6)c6ccccc6c6ccccc56)cc4)c4cccc(-c5ccccc5)c4)cc3)C=C12.
What is the InChIKey of N-[4-(4,4a-dihydrophenanthren-2-yl)phenyl]-3-phenyl-N-[4-(10-phenylphenanthren-9-yl)phenyl]aniline?
The InChIKey is IANDMDDOBABJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H41N/c1-3-14-40(15-4-1)45-19-13-20-50(39-45)59(48-33-28-41(29-34-48)46-32-37-52-47(38-46)27-26-42-16-7-8-21-51(42)52)49-35-30-44(31-36-49)58-56-25-12-10-23-54(56)53-22-9-11-24-55(53)57(58)43-17-5-2-6-18-43/h1-36,38-39,52H,37H2.
What are the key properties of N-[4-(4,4a-dihydrophenanthren-2-yl)phenyl]-3-phenyl-N-[4-(10-phenylphenanthren-9-yl)phenyl]aniline?
N-[4-(4,4a-dihydrophenanthren-2-yl)phenyl]-3-phenyl-N-[4-(10-phenylphenanthren-9-yl)phenyl]aniline has a molecular weight of 751.97 g/mol, XLogP of 15.99, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4,4a-dihydrophenanthren-2-yl)phenyl]-3-phenyl-N-[4-(10-phenylphenanthren-9-yl)phenyl]aniline is sourced from PubChem (CID 155303596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).