3-phenanthren-9-yl-N,N-bis(3-phenanthren-9-ylphenyl)aniline

C60H39N — CID 20735938

IUPAC3-phenanthren-9-yl-N,N-bis(3-phenanthren-9-ylphenyl)aniline
SMILESc1cc(-c2cc3ccccc3c3ccccc23)cc(N(c2cccc(-c3cc4ccccc4c4ccccc34)c2)c2cccc(-c3cc4ccccc4c4ccccc34)c2)c1
InChIInChI=1S/C60H39N/c1-4-25-49-43(16-1)37-58(55-31-10-7-28-52(49)55)40-19-13-22-46(34-40)61(47-23-14-20-41(35-47)59-38-44-17-2-5-26-50(44)53-29-8-11-32-56(53)59)48-24-15-21-42(36-48)60-39-45-18-3-6-27-51(45)54-30-9-12-33-57(54)60/h1-39H
InChIKeyDZCDKQZVNDPQFP-UHFFFAOYSA-N
MW773.98 g/mol
LogP17.08
Rot. Bonds6

About 3-phenanthren-9-yl-N,N-bis(3-phenanthren-9-ylphenyl)aniline

3-phenanthren-9-yl-N,N-bis(3-phenanthren-9-ylphenyl)aniline (PubChem CID 20735938) has the molecular formula C60H39N and a molecular weight of 773.98 g/mol. Its IUPAC name is 3-phenanthren-9-yl-N,N-bis(3-phenanthren-9-ylphenyl)aniline.

Molecular Properties

Compound Name3-phenanthren-9-yl-N,N-bis(3-phenanthren-9-ylphenyl)aniline
PubChem CID20735938
Molecular FormulaC60H39N
Molecular Weight773.98 g/mol
Exact Mass773.31
IUPAC Name3-phenanthren-9-yl-N,N-bis(3-phenanthren-9-ylphenyl)aniline
SMILESc1cc(-c2cc3ccccc3c3ccccc23)cc(N(c2cccc(-c3cc4ccccc4c4ccccc34)c2)c2cccc(-c3cc4ccccc4c4ccccc34)c2)c1
InChIInChI=1S/C60H39N/c1-4-25-49-43(16-1)37-58(55-31-10-7-28-52(49)55)40-19-13-22-46(34-40)61(47-23-14-20-41(35-47)59-38-44-17-2-5-26-50(44)53-29-8-11-32-56(53)59)48-24-15-21-42(36-48)60-39-45-18-3-6-27-51(45)54-30-9-12-33-57(54)60/h1-39H
InChIKeyDZCDKQZVNDPQFP-UHFFFAOYSA-N
XLogP17.08
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.98
LogP ≤ 517.08
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-(3-phenanthren-9-ylphenyl)-N-phenylaniline
CID 142614567
3-naphthalen-1-yl-N-(3-phenanthren-9-ylphenyl)-N-phenylaniline
CID 166566666
3-phenanthren-9-yl-N-(4-phenanthren-9-ylphenyl)-N-[4-(2-phenylphenyl)phenyl]aniline
CID 142614555
N,N-bis(3-phenanthren-9-ylphenyl)-3,4-diphenylaniline
CID 142614676
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
3-naphthalen-2-yl-N-(3-phenanthren-9-ylphenyl)-N-phenylaniline
CID 166566627
N-(4-naphthalen-1-ylphenyl)-3-phenanthren-9-yl-N-(3-phenanthren-9-ylphenyl)aniline
CID 162481190
2,3,5,6-tetradeuterio-N-(3-phenanthren-9-ylphenyl)-4-phenyl-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)aniline
CID 171451704
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
N-(3-chrysen-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-3-phenylaniline
CID 170141257
N-(4-phenanthren-9-ylphenyl)-N-[4-(3-phenanthren-9-ylphenyl)phenyl]-4-(4-phenylphenyl)aniline
CID 166956539

Frequently Asked Questions

What is the IUPAC name of 3-phenanthren-9-yl-N,N-bis(3-phenanthren-9-ylphenyl)aniline?
The IUPAC name of 3-phenanthren-9-yl-N,N-bis(3-phenanthren-9-ylphenyl)aniline (CID 20735938) is 3-phenanthren-9-yl-N,N-bis(3-phenanthren-9-ylphenyl)aniline.
What is the SMILES notation for 3-phenanthren-9-yl-N,N-bis(3-phenanthren-9-ylphenyl)aniline?
The canonical SMILES for 3-phenanthren-9-yl-N,N-bis(3-phenanthren-9-ylphenyl)aniline is c1cc(-c2cc3ccccc3c3ccccc23)cc(N(c2cccc(-c3cc4ccccc4c4ccccc34)c2)c2cccc(-c3cc4ccccc4c4ccccc34)c2)c1.
What is the InChIKey of 3-phenanthren-9-yl-N,N-bis(3-phenanthren-9-ylphenyl)aniline?
The InChIKey is DZCDKQZVNDPQFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H39N/c1-4-25-49-43(16-1)37-58(55-31-10-7-28-52(49)55)40-19-13-22-46(34-40)61(47-23-14-20-41(35-47)59-38-44-17-2-5-26-50(44)53-29-8-11-32-56(53)59)48-24-15-21-42(36-48)60-39-45-18-3-6-27-51(45)54-30-9-12-33-57(54)60/h1-39H.
What are the key properties of 3-phenanthren-9-yl-N,N-bis(3-phenanthren-9-ylphenyl)aniline?
3-phenanthren-9-yl-N,N-bis(3-phenanthren-9-ylphenyl)aniline has a molecular weight of 773.98 g/mol, XLogP of 17.08, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenanthren-9-yl-N,N-bis(3-phenanthren-9-ylphenyl)aniline is sourced from PubChem (CID 20735938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).