N-phenyl-N-[3-(9,9,10,10-tetramethylphenanthren-3-yl)phenyl]-2-triphenylen-2-ylaniline

C54H43N — CID 176764742

IUPACN-phenyl-N-[3-(9,9,10,10-tetramethylphenanthren-3-yl)phenyl]-2-triphenylen-2-ylaniline
SMILESCC1(C)c2ccccc2-c2cc(-c3cccc(N(c4ccccc4)c4ccccc4-c4ccc5c6ccccc6c6ccccc6c5c4)c3)ccc2C1(C)C
InChIInChI=1S/C54H43N/c1-53(2)50-27-14-12-26-47(50)49-34-37(30-32-51(49)54(53,3)4)36-17-16-20-40(33-36)55(39-18-6-5-7-19-39)52-28-15-13-21-41(52)38-29-31-46-44-24-9-8-22-42(44)43-23-10-11-25-45(43)48(46)35-38/h5-35H,1-4H3
InChIKeySINUOAFGAAQWPT-UHFFFAOYSA-N
MW705.95 g/mol
LogP15.19
Rot. Bonds5

About N-phenyl-N-[3-(9,9,10,10-tetramethylphenanthren-3-yl)phenyl]-2-triphenylen-2-ylaniline

N-phenyl-N-[3-(9,9,10,10-tetramethylphenanthren-3-yl)phenyl]-2-triphenylen-2-ylaniline (PubChem CID 176764742) has the molecular formula C54H43N and a molecular weight of 705.95 g/mol. Its IUPAC name is N-phenyl-N-[3-(9,9,10,10-tetramethylphenanthren-3-yl)phenyl]-2-triphenylen-2-ylaniline.

Molecular Properties

Compound NameN-phenyl-N-[3-(9,9,10,10-tetramethylphenanthren-3-yl)phenyl]-2-triphenylen-2-ylaniline
PubChem CID176764742
Molecular FormulaC54H43N
Molecular Weight705.95 g/mol
Exact Mass705.34
IUPAC NameN-phenyl-N-[3-(9,9,10,10-tetramethylphenanthren-3-yl)phenyl]-2-triphenylen-2-ylaniline
SMILESCC1(C)c2ccccc2-c2cc(-c3cccc(N(c4ccccc4)c4ccccc4-c4ccc5c6ccccc6c6ccccc6c5c4)c3)ccc2C1(C)C
InChIInChI=1S/C54H43N/c1-53(2)50-27-14-12-26-47(50)49-34-37(30-32-51(49)54(53,3)4)36-17-16-20-40(33-36)55(39-18-6-5-7-19-39)52-28-15-13-21-41(52)38-29-31-46-44-24-9-8-22-42(44)43-23-10-11-25-45(43)48(46)35-38/h5-35H,1-4H3
InChIKeySINUOAFGAAQWPT-UHFFFAOYSA-N
XLogP15.19
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.95
LogP ≤ 515.19
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

N-phenyl-N-[2-(9,9,10,10-tetramethylphenanthren-3-yl)phenyl]-2-triphenylen-2-ylaniline
CID 176764727
N-phenyl-N-[3-(3-phenylphenyl)phenyl]-2-(9,9,10,10-tetramethylphenanthren-2-yl)aniline
CID 176764801
N-[4-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)phenyl]-9,9-dimethyl-N-(3-phenylphenyl)fluoren-3-amine
CID 122493599
N,2-diphenyl-N-[3-(9,9,10,10-tetraphenylphenanthren-3-yl)phenyl]aniline;N,4-diphenyl-N-[4-(9,9,10,10-tetraphenylphenanthren-3-yl)phenyl]aniline;N,N,3-triphenyl-5-(9,9,10,10-tetramethyl-6-phenylphenanthren-3-yl)aniline
CID 163838699
2-dibenzothiophen-3-yl-N-[3-[3-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-N-(3-phenylphenyl)aniline
CID 168839739
N,3-diphenyl-N-[3-(9,9,10,10-tetramethyl-6-phenylphenanthren-3-yl)phenyl]aniline
CID 163502373
N,N-diphenyl-3-(9,9,10,10-tetramethyl-6-phenylphenanthren-3-yl)aniline
CID 163966950
N-(4-chrysen-3-ylphenyl)-9,9-dimethyl-N-(2-phenylphenyl)fluoren-3-amine
CID 170675902
N,3'-bis(3-phenylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine;3'-(3-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine;N-(2-phenylphenyl)-3'-(3-phenylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine
CID 160941164
9,9-dimethyl-N-(3-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)fluoren-2-amine;9,9-dimethyl-N-(3-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)fluoren-3-amine;N-(3-phenanthren-9-ylphenyl)-2-phenyl-N-(4-phenylphenyl)aniline;N-(3-phenanthren-9-ylphenyl)-3-phenyl-N-(4-phenylphenyl)aniline
CID 158155243
9,9-dimethyl-N-[2-(5-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)phenyl]-N-(4-phenylphenyl)fluoren-3-amine
CID 177100674
N-(4-chrysen-6-ylphenyl)-9,9-dimethyl-N-(2-phenylphenyl)fluoren-3-amine
CID 170139095

Frequently Asked Questions

What is the IUPAC name of N-phenyl-N-[3-(9,9,10,10-tetramethylphenanthren-3-yl)phenyl]-2-triphenylen-2-ylaniline?
The IUPAC name of N-phenyl-N-[3-(9,9,10,10-tetramethylphenanthren-3-yl)phenyl]-2-triphenylen-2-ylaniline (CID 176764742) is N-phenyl-N-[3-(9,9,10,10-tetramethylphenanthren-3-yl)phenyl]-2-triphenylen-2-ylaniline.
What is the SMILES notation for N-phenyl-N-[3-(9,9,10,10-tetramethylphenanthren-3-yl)phenyl]-2-triphenylen-2-ylaniline?
The canonical SMILES for N-phenyl-N-[3-(9,9,10,10-tetramethylphenanthren-3-yl)phenyl]-2-triphenylen-2-ylaniline is CC1(C)c2ccccc2-c2cc(-c3cccc(N(c4ccccc4)c4ccccc4-c4ccc5c6ccccc6c6ccccc6c5c4)c3)ccc2C1(C)C.
What is the InChIKey of N-phenyl-N-[3-(9,9,10,10-tetramethylphenanthren-3-yl)phenyl]-2-triphenylen-2-ylaniline?
The InChIKey is SINUOAFGAAQWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H43N/c1-53(2)50-27-14-12-26-47(50)49-34-37(30-32-51(49)54(53,3)4)36-17-16-20-40(33-36)55(39-18-6-5-7-19-39)52-28-15-13-21-41(52)38-29-31-46-44-24-9-8-22-42(44)43-23-10-11-25-45(43)48(46)35-38/h5-35H,1-4H3.
What are the key properties of N-phenyl-N-[3-(9,9,10,10-tetramethylphenanthren-3-yl)phenyl]-2-triphenylen-2-ylaniline?
N-phenyl-N-[3-(9,9,10,10-tetramethylphenanthren-3-yl)phenyl]-2-triphenylen-2-ylaniline has a molecular weight of 705.95 g/mol, XLogP of 15.19, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-N-[3-(9,9,10,10-tetramethylphenanthren-3-yl)phenyl]-2-triphenylen-2-ylaniline is sourced from PubChem (CID 176764742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).