4-tert-butyl-N-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)naphthalen-1-amine

C46H37N — CID 176757426

IUPAC4-tert-butyl-N-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)naphthalen-1-amine
SMILESCC(C)(C)c1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3cc4ccccc4c4ccccc34)cc2)c2ccccc12
InChIInChI=1S/C46H37N/c1-46(2,3)44-29-30-45(42-20-12-11-19-41(42)44)47(36-25-21-33(22-26-36)32-13-5-4-6-14-32)37-27-23-34(24-28-37)43-31-35-15-7-8-16-38(35)39-17-9-10-18-40(39)43/h4-31H,1-3H3
InChIKeyDVOPGQOWXHFMEC-UHFFFAOYSA-N
MW603.81 g/mol
LogP13.25
Rot. Bonds5

About 4-tert-butyl-N-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)naphthalen-1-amine

4-tert-butyl-N-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)naphthalen-1-amine (PubChem CID 176757426) has the molecular formula C46H37N and a molecular weight of 603.81 g/mol. Its IUPAC name is 4-tert-butyl-N-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)naphthalen-1-amine.

Molecular Properties

Compound Name4-tert-butyl-N-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)naphthalen-1-amine
PubChem CID176757426
Molecular FormulaC46H37N
Molecular Weight603.81 g/mol
Exact Mass603.29
IUPAC Name4-tert-butyl-N-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)naphthalen-1-amine
SMILESCC(C)(C)c1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3cc4ccccc4c4ccccc34)cc2)c2ccccc12
InChIInChI=1S/C46H37N/c1-46(2,3)44-29-30-45(42-20-12-11-19-41(42)44)47(36-25-21-33(22-26-36)32-13-5-4-6-14-32)37-27-23-34(24-28-37)43-31-35-15-7-8-16-38(35)39-17-9-10-18-40(39)43/h4-31H,1-3H3
InChIKeyDVOPGQOWXHFMEC-UHFFFAOYSA-N
XLogP13.25
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.81
LogP ≤ 513.25
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-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-2,4-diphenylaniline
CID 163718769
N-(4-carbazol-9-ylphenyl)-N-[4-(4-phenanthren-9-ylphenyl)phenyl]-4-(4-phenylphenyl)naphthalen-1-amine
CID 146580920
N-(4-phenanthren-9-ylphenyl)-N-[4-(3-phenanthren-9-ylphenyl)phenyl]-4-(4-phenylphenyl)aniline
CID 166956539
N-[4-[4-(2,5-diphenylphenyl)phenyl]phenyl]-N-(4-phenylphenyl)phenanthren-9-amine
CID 156578695
N,4-diphenyl-N-[4-(4-phenylnaphthalen-2-yl)phenyl]naphthalen-1-amine
CID 139352637
N-[4-[4-[(E)-2-[4-[4-(4-tert-butyl-N-phenanthren-9-ylanilino)phenyl]phenyl]ethenyl]phenyl]phenyl]-N-(4-tert-butylphenyl)phenanthren-9-amine
CID 89067797
N-(4-phenanthren-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-4-phenylaniline
CID 155304054
N-(4-chlorophenyl)-N-(4-phenylphenyl)phenanthren-9-amine
CID 142730125
6-tert-butyl-1-N,1-N,4-N,4-N-tetrakis(4-phenylphenyl)naphthalene-1,4-diamine
CID 59133377
methane;N-[4-[4-(N-phenanthren-9-ylanilino)phenyl]phenyl]-N-phenylphenanthren-9-amine
CID 160578886
N,N-bis(4-tert-butylphenyl)phenanthren-9-amine
CID 177481694
2-tert-butyl-1-N,1-N,4-N,4-N-tetrakis(4-phenylphenyl)naphthalene-1,4-diamine
CID 59546706

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)naphthalen-1-amine?
The IUPAC name of 4-tert-butyl-N-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)naphthalen-1-amine (CID 176757426) is 4-tert-butyl-N-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)naphthalen-1-amine.
What is the SMILES notation for 4-tert-butyl-N-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)naphthalen-1-amine?
The canonical SMILES for 4-tert-butyl-N-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)naphthalen-1-amine is CC(C)(C)c1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3cc4ccccc4c4ccccc34)cc2)c2ccccc12.
What is the InChIKey of 4-tert-butyl-N-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)naphthalen-1-amine?
The InChIKey is DVOPGQOWXHFMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H37N/c1-46(2,3)44-29-30-45(42-20-12-11-19-41(42)44)47(36-25-21-33(22-26-36)32-13-5-4-6-14-32)37-27-23-34(24-28-37)43-31-35-15-7-8-16-38(35)39-17-9-10-18-40(39)43/h4-31H,1-3H3.
What are the key properties of 4-tert-butyl-N-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)naphthalen-1-amine?
4-tert-butyl-N-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)naphthalen-1-amine has a molecular weight of 603.81 g/mol, XLogP of 13.25, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)naphthalen-1-amine is sourced from PubChem (CID 176757426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).