6-phenanthren-9-yl-N-[4-(4-phenylnaphthalen-1-yl)phenyl]naphthalen-2-amine

C46H31N — CID 169007580

IUPAC6-phenanthren-9-yl-N-[4-(4-phenylnaphthalen-1-yl)phenyl]naphthalen-2-amine
SMILESc1ccc(-c2ccc(-c3ccc(Nc4ccc5cc(-c6cc7ccccc7c7ccccc67)ccc5c4)cc3)c3ccccc23)cc1
InChIInChI=1S/C46H31N/c1-2-10-31(11-3-1)40-26-27-41(44-16-7-6-15-43(40)44)32-20-23-37(24-21-32)47-38-25-22-33-28-36(19-18-34(33)29-38)46-30-35-12-4-5-13-39(35)42-14-8-9-17-45(42)46/h1-30,47H
InChIKeyBIODSHGBHISOFU-UHFFFAOYSA-N
MW597.76 g/mol
LogP13.04
Rot. Bonds5

About 6-phenanthren-9-yl-N-[4-(4-phenylnaphthalen-1-yl)phenyl]naphthalen-2-amine

6-phenanthren-9-yl-N-[4-(4-phenylnaphthalen-1-yl)phenyl]naphthalen-2-amine (PubChem CID 169007580) has the molecular formula C46H31N and a molecular weight of 597.76 g/mol. Its IUPAC name is 6-phenanthren-9-yl-N-[4-(4-phenylnaphthalen-1-yl)phenyl]naphthalen-2-amine.

Molecular Properties

Compound Name6-phenanthren-9-yl-N-[4-(4-phenylnaphthalen-1-yl)phenyl]naphthalen-2-amine
PubChem CID169007580
Molecular FormulaC46H31N
Molecular Weight597.76 g/mol
Exact Mass597.25
IUPAC Name6-phenanthren-9-yl-N-[4-(4-phenylnaphthalen-1-yl)phenyl]naphthalen-2-amine
SMILESc1ccc(-c2ccc(-c3ccc(Nc4ccc5cc(-c6cc7ccccc7c7ccccc67)ccc5c4)cc3)c3ccccc23)cc1
InChIInChI=1S/C46H31N/c1-2-10-31(11-3-1)40-26-27-41(44-16-7-6-15-43(40)44)32-20-23-37(24-21-32)47-38-25-22-33-28-36(19-18-34(33)29-38)46-30-35-12-4-5-13-39(35)42-14-8-9-17-45(42)46/h1-30,47H
InChIKeyBIODSHGBHISOFU-UHFFFAOYSA-N
XLogP13.04
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.76
LogP ≤ 513.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-phenanthren-9-yl-N,3-diphenylaniline
CID 177300609
3-phenanthren-9-yl-N-phenylaniline
CID 134376612
9-phenanthren-9-yl-2,7-bis(4-phenylnaphthalen-1-yl)phenanthrene
CID 59629319
4-phenanthren-3-yl-N,3-diphenylaniline
CID 177300604
3-(4-naphthalen-1-ylphenyl)-N-(4-naphthalen-2-ylphenyl)-4-phenylaniline
CID 166769727
9-[3-[6-(6-phenanthren-9-ylnaphthalen-2-yl)naphthalen-2-yl]phenyl]phenanthrene;9-[3-[6-(6-phenylnaphthalen-2-yl)naphthalen-2-yl]phenyl]phenanthrene
CID 158676895
7-naphthalen-1-yl-N-phenylnaphthalen-2-amine
CID 166714630
9-[3-(7-naphthalen-2-ylnaphthalen-2-yl)phenyl]phenanthrene;3-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-10-(3-phenylphenyl)phenanthrene;9-[6-(3-naphthalen-2-ylphenyl)naphthalen-2-yl]phenanthrene;9-[3-(7-phenanthren-9-ylnaphthalen-2-yl)phenyl]phenanthrene;9-[4-[4-(4-phenanthren-9-ylphenyl)naphthalen-1-yl]phenyl]phenanthrene
CID 159137471
7-naphthalen-2-yl-2-phenanthren-9-yl-9-phenylphenanthrene
CID 59390470
1-naphthalen-1-yl-3,6,8-tris(4-phenylnaphthalen-1-yl)pyrene;1-naphthalen-2-yl-3,6,8-tris(4-phenylnaphthalen-1-yl)pyrene;1-phenanthren-9-yl-3,6,8-tris(4-phenylnaphthalen-1-yl)pyrene
CID 160835629
N-(4-naphthalen-2-ylphenyl)-3-phenyl-4-(3-phenylphenyl)aniline
CID 166769723
N,6-diphenylnaphthalen-2-amine
CID 67205043

Frequently Asked Questions

What is the IUPAC name of 6-phenanthren-9-yl-N-[4-(4-phenylnaphthalen-1-yl)phenyl]naphthalen-2-amine?
The IUPAC name of 6-phenanthren-9-yl-N-[4-(4-phenylnaphthalen-1-yl)phenyl]naphthalen-2-amine (CID 169007580) is 6-phenanthren-9-yl-N-[4-(4-phenylnaphthalen-1-yl)phenyl]naphthalen-2-amine.
What is the SMILES notation for 6-phenanthren-9-yl-N-[4-(4-phenylnaphthalen-1-yl)phenyl]naphthalen-2-amine?
The canonical SMILES for 6-phenanthren-9-yl-N-[4-(4-phenylnaphthalen-1-yl)phenyl]naphthalen-2-amine is c1ccc(-c2ccc(-c3ccc(Nc4ccc5cc(-c6cc7ccccc7c7ccccc67)ccc5c4)cc3)c3ccccc23)cc1.
What is the InChIKey of 6-phenanthren-9-yl-N-[4-(4-phenylnaphthalen-1-yl)phenyl]naphthalen-2-amine?
The InChIKey is BIODSHGBHISOFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H31N/c1-2-10-31(11-3-1)40-26-27-41(44-16-7-6-15-43(40)44)32-20-23-37(24-21-32)47-38-25-22-33-28-36(19-18-34(33)29-38)46-30-35-12-4-5-13-39(35)42-14-8-9-17-45(42)46/h1-30,47H.
What are the key properties of 6-phenanthren-9-yl-N-[4-(4-phenylnaphthalen-1-yl)phenyl]naphthalen-2-amine?
6-phenanthren-9-yl-N-[4-(4-phenylnaphthalen-1-yl)phenyl]naphthalen-2-amine has a molecular weight of 597.76 g/mol, XLogP of 13.04, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenanthren-9-yl-N-[4-(4-phenylnaphthalen-1-yl)phenyl]naphthalen-2-amine is sourced from PubChem (CID 169007580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).