N-(4-naphthalen-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)aniline

C52H39N — CID 170405702

IUPACN-(4-naphthalen-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)aniline
SMILESc1ccc2cc(-c3ccc(N(c4ccc(-c5ccc6c(c5)CCCC6)cc4)c4ccc(-c5cc6ccccc6c6ccccc56)cc4)cc3)ccc2c1
InChIInChI=1S/C52H39N/c1-3-11-41-33-43(19-17-36(41)9-1)38-21-27-46(28-22-38)53(47-29-23-39(24-30-47)44-20-18-37-10-2-4-12-42(37)34-44)48-31-25-40(26-32-48)52-35-45-13-5-6-14-49(45)50-15-7-8-16-51(50)52/h1,3,5-9,11,13-35H,2,4,10,12H2
InChIKeyKTIWZWOTGRGHLR-UHFFFAOYSA-N
MW677.89 g/mol
LogP14.50
Rot. Bonds6

About N-(4-naphthalen-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)aniline

N-(4-naphthalen-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)aniline (PubChem CID 170405702) has the molecular formula C52H39N and a molecular weight of 677.89 g/mol. Its IUPAC name is N-(4-naphthalen-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)aniline.

Molecular Properties

Compound NameN-(4-naphthalen-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)aniline
PubChem CID170405702
Molecular FormulaC52H39N
Molecular Weight677.89 g/mol
Exact Mass677.31
IUPAC NameN-(4-naphthalen-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)aniline
SMILESc1ccc2cc(-c3ccc(N(c4ccc(-c5ccc6c(c5)CCCC6)cc4)c4ccc(-c5cc6ccccc6c6ccccc56)cc4)cc3)ccc2c1
InChIInChI=1S/C52H39N/c1-3-11-41-33-43(19-17-36(41)9-1)38-21-27-46(28-22-38)53(47-29-23-39(24-30-47)44-20-18-37-10-2-4-12-42(37)34-44)48-31-25-40(26-32-48)52-35-45-13-5-6-14-49(45)50-15-7-8-16-51(50)52/h1,3,5-9,11,13-35H,2,4,10,12H2
InChIKeyKTIWZWOTGRGHLR-UHFFFAOYSA-N
XLogP14.50
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.89
LogP ≤ 514.50
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

4-naphthalen-2-yl-N-(4-phenanthren-9-ylphenyl)-N-[4-(2-phenanthren-9-ylphenyl)phenyl]aniline
CID 163468369
N-(4-phenanthren-9-ylphenyl)-N-[4-(4-phenanthren-9-ylphenyl)phenyl]naphthalen-2-amine
CID 166956443
N-(4-phenanthren-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-4-phenylaniline
CID 155304054
N-[4-(4-naphthalen-2-yl-3-phenylphenyl)phenyl]-N-(4-phenanthren-9-ylphenyl)-4-phenylaniline
CID 167003685
N-(4-naphthalen-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaen-4-amine
CID 167410381
3-methyl-N-(4-phenanthren-9-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]-5,6,7,8-tetrahydronaphthalen-2-amine
CID 174293974
N-(4-chrysen-2-ylphenyl)-N-(4-naphthalen-2-ylphenyl)-4-phenylaniline
CID 170675871
N-(4-phenanthren-9-ylphenyl)-N-[4-(3-phenanthren-9-ylphenyl)phenyl]-4-(4-phenylphenyl)aniline
CID 166956539
9,9-dimethyl-N-(4-naphthalen-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)fluoren-2-amine
CID 134464839
N-(3-chrysen-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-3-phenylaniline
CID 170141257
3-naphthalen-2-yl-N-(3-phenanthren-9-ylphenyl)-N-phenylaniline
CID 166566627
3-methyl-N-[4-(4-naphthalen-1-ylphenyl)phenyl]-N-(4-phenanthren-9-ylphenyl)-5,6,7,8-tetrahydronaphthalen-2-amine
CID 174293976

Frequently Asked Questions

What is the IUPAC name of N-(4-naphthalen-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)aniline?
The IUPAC name of N-(4-naphthalen-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)aniline (CID 170405702) is N-(4-naphthalen-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)aniline.
What is the SMILES notation for N-(4-naphthalen-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)aniline?
The canonical SMILES for N-(4-naphthalen-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)aniline is c1ccc2cc(-c3ccc(N(c4ccc(-c5ccc6c(c5)CCCC6)cc4)c4ccc(-c5cc6ccccc6c6ccccc56)cc4)cc3)ccc2c1.
What is the InChIKey of N-(4-naphthalen-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)aniline?
The InChIKey is KTIWZWOTGRGHLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H39N/c1-3-11-41-33-43(19-17-36(41)9-1)38-21-27-46(28-22-38)53(47-29-23-39(24-30-47)44-20-18-37-10-2-4-12-42(37)34-44)48-31-25-40(26-32-48)52-35-45-13-5-6-14-49(45)50-15-7-8-16-51(50)52/h1,3,5-9,11,13-35H,2,4,10,12H2.
What are the key properties of N-(4-naphthalen-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)aniline?
N-(4-naphthalen-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)aniline has a molecular weight of 677.89 g/mol, XLogP of 14.50, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-naphthalen-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)aniline is sourced from PubChem (CID 170405702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).