N-(4-phenanthren-9-ylphenyl)-N-[4-(3-phenanthren-9-ylphenyl)phenyl]-4-(4-phenylphenyl)aniline

C64H43N — CID 166956539

IUPACN-(4-phenanthren-9-ylphenyl)-N-[4-(3-phenanthren-9-ylphenyl)phenyl]-4-(4-phenylphenyl)aniline
SMILESc1ccc(-c2ccc(-c3ccc(N(c4ccc(-c5cccc(-c6cc7ccccc7c7ccccc67)c5)cc4)c4ccc(-c5cc6ccccc6c6ccccc56)cc4)cc3)cc2)cc1
InChIInChI=1S/C64H43N/c1-2-13-44(14-3-1)45-25-27-46(28-26-45)47-29-35-54(36-30-47)65(56-39-33-49(34-40-56)63-42-52-15-4-6-19-57(52)59-21-8-10-23-61(59)63)55-37-31-48(32-38-55)50-17-12-18-51(41-50)64-43-53-16-5-7-20-58(53)60-22-9-11-24-62(60)64/h1-43H
InChIKeyCWOTXFQYDPBNMH-UHFFFAOYSA-N
MW826.06 g/mol
LogP18.10
Rot. Bonds8

About N-(4-phenanthren-9-ylphenyl)-N-[4-(3-phenanthren-9-ylphenyl)phenyl]-4-(4-phenylphenyl)aniline

N-(4-phenanthren-9-ylphenyl)-N-[4-(3-phenanthren-9-ylphenyl)phenyl]-4-(4-phenylphenyl)aniline (PubChem CID 166956539) has the molecular formula C64H43N and a molecular weight of 826.06 g/mol. Its IUPAC name is N-(4-phenanthren-9-ylphenyl)-N-[4-(3-phenanthren-9-ylphenyl)phenyl]-4-(4-phenylphenyl)aniline.

Molecular Properties

Compound NameN-(4-phenanthren-9-ylphenyl)-N-[4-(3-phenanthren-9-ylphenyl)phenyl]-4-(4-phenylphenyl)aniline
PubChem CID166956539
Molecular FormulaC64H43N
Molecular Weight826.06 g/mol
Exact Mass825.34
IUPAC NameN-(4-phenanthren-9-ylphenyl)-N-[4-(3-phenanthren-9-ylphenyl)phenyl]-4-(4-phenylphenyl)aniline
SMILESc1ccc(-c2ccc(-c3ccc(N(c4ccc(-c5cccc(-c6cc7ccccc7c7ccccc67)c5)cc4)c4ccc(-c5cc6ccccc6c6ccccc56)cc4)cc3)cc2)cc1
InChIInChI=1S/C64H43N/c1-2-13-44(14-3-1)45-25-27-46(28-26-45)47-29-35-54(36-30-47)65(56-39-33-49(34-40-56)63-42-52-15-4-6-19-57(52)59-21-8-10-23-61(59)63)55-37-31-48(32-38-55)50-17-12-18-51(41-50)64-43-53-16-5-7-20-58(53)60-22-9-11-24-62(60)64/h1-43H
InChIKeyCWOTXFQYDPBNMH-UHFFFAOYSA-N
XLogP18.10
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.06
LogP ≤ 518.10
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-phenanthren-9-yl-N,N-bis(4-phenylphenyl)aniline;3-phenanthren-9-yl-N-phenyl-N-(4-phenylphenyl)aniline;N-(3-phenanthren-9-ylphenyl)-3-(3-phenylphenyl)-N-(4-phenylphenyl)aniline;3-phenanthren-9-yl-N-(4-phenylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline
CID 159059412
N-(4-phenanthren-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-4-phenylaniline
CID 155304054
3-phenanthren-3-yl-N-(4-phenanthren-9-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline
CID 142614449
3-phenanthren-9-yl-N-(4-phenanthren-9-ylphenyl)-N-[4-(2-phenylphenyl)phenyl]aniline
CID 142614555
N-(3-chrysen-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-3-phenylaniline
CID 170141257
N-phenyl-N-[4-(4-phenylnaphthalen-2-yl)phenyl]-4-(3-phenylphenyl)aniline
CID 139352860
N-[4-(4-naphthalen-2-yl-3-phenylphenyl)phenyl]-N-(4-phenanthren-9-ylphenyl)-4-phenylaniline
CID 167003685
N-[4-(3-chrysen-1-ylphenyl)phenyl]-N-(4-phenanthren-9-ylphenyl)-2-phenylaniline
CID 170142122
N-(3-phenanthren-9-ylphenyl)-2,6-diphenyl-N-(4-phenylphenyl)aniline
CID 177079964
3-(3,4-diphenylphenyl)-N-(4-phenanthren-9-ylphenyl)-N-phenylaniline
CID 164832159
3-phenanthren-9-yl-N-(3-phenanthren-9-ylphenyl)-N-phenylaniline
CID 142614567
N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-4-[2-[2-(2-phenylphenyl)phenyl]phenyl]aniline
CID 172501733

Frequently Asked Questions

What is the IUPAC name of N-(4-phenanthren-9-ylphenyl)-N-[4-(3-phenanthren-9-ylphenyl)phenyl]-4-(4-phenylphenyl)aniline?
The IUPAC name of N-(4-phenanthren-9-ylphenyl)-N-[4-(3-phenanthren-9-ylphenyl)phenyl]-4-(4-phenylphenyl)aniline (CID 166956539) is N-(4-phenanthren-9-ylphenyl)-N-[4-(3-phenanthren-9-ylphenyl)phenyl]-4-(4-phenylphenyl)aniline.
What is the SMILES notation for N-(4-phenanthren-9-ylphenyl)-N-[4-(3-phenanthren-9-ylphenyl)phenyl]-4-(4-phenylphenyl)aniline?
The canonical SMILES for N-(4-phenanthren-9-ylphenyl)-N-[4-(3-phenanthren-9-ylphenyl)phenyl]-4-(4-phenylphenyl)aniline is c1ccc(-c2ccc(-c3ccc(N(c4ccc(-c5cccc(-c6cc7ccccc7c7ccccc67)c5)cc4)c4ccc(-c5cc6ccccc6c6ccccc56)cc4)cc3)cc2)cc1.
What is the InChIKey of N-(4-phenanthren-9-ylphenyl)-N-[4-(3-phenanthren-9-ylphenyl)phenyl]-4-(4-phenylphenyl)aniline?
The InChIKey is CWOTXFQYDPBNMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H43N/c1-2-13-44(14-3-1)45-25-27-46(28-26-45)47-29-35-54(36-30-47)65(56-39-33-49(34-40-56)63-42-52-15-4-6-19-57(52)59-21-8-10-23-61(59)63)55-37-31-48(32-38-55)50-17-12-18-51(41-50)64-43-53-16-5-7-20-58(53)60-22-9-11-24-62(60)64/h1-43H.
What are the key properties of N-(4-phenanthren-9-ylphenyl)-N-[4-(3-phenanthren-9-ylphenyl)phenyl]-4-(4-phenylphenyl)aniline?
N-(4-phenanthren-9-ylphenyl)-N-[4-(3-phenanthren-9-ylphenyl)phenyl]-4-(4-phenylphenyl)aniline has a molecular weight of 826.06 g/mol, XLogP of 18.10, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-phenanthren-9-ylphenyl)-N-[4-(3-phenanthren-9-ylphenyl)phenyl]-4-(4-phenylphenyl)aniline is sourced from PubChem (CID 166956539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).