2-N,7-N-bis(3,4-diethylphenyl)-7-N-(1,2-dihydronaphthalen-2-yl)-2-N-naphthalen-2-ylphenanthrene-2,7-diamine

C54H50N2 — CID 143938037

IUPAC2-N,7-N-bis(3,4-diethylphenyl)-7-N-(1,2-dihydronaphthalen-2-yl)-2-N-naphthalen-2-ylphenanthrene-2,7-diamine
SMILESCCc1ccc(N(c2ccc3ccccc3c2)c2ccc3c(ccc4cc(N(c5ccc(CC)c(CC)c5)C5C=Cc6ccccc6C5)ccc43)c2)cc1CC
InChIInChI=1S/C54H50N2/c1-5-37-19-23-47(31-39(37)7-3)55(49-25-21-41-13-9-11-15-43(41)33-49)51-27-29-53-45(35-51)17-18-46-36-52(28-30-54(46)53)56(48-24-20-38(6-2)40(8-4)32-48)50-26-22-42-14-10-12-16-44(42)34-50/h9-33,35-36,50H,5-8,34H2,1-4H3
InChIKeyGMCDFALPIGTPTE-UHFFFAOYSA-N
MW727.01 g/mol
LogP14.64
Rot. Bonds10

About 2-N,7-N-bis(3,4-diethylphenyl)-7-N-(1,2-dihydronaphthalen-2-yl)-2-N-naphthalen-2-ylphenanthrene-2,7-diamine

2-N,7-N-bis(3,4-diethylphenyl)-7-N-(1,2-dihydronaphthalen-2-yl)-2-N-naphthalen-2-ylphenanthrene-2,7-diamine (PubChem CID 143938037) has the molecular formula C54H50N2 and a molecular weight of 727.01 g/mol. Its IUPAC name is 2-N,7-N-bis(3,4-diethylphenyl)-7-N-(1,2-dihydronaphthalen-2-yl)-2-N-naphthalen-2-ylphenanthrene-2,7-diamine.

Molecular Properties

Compound Name2-N,7-N-bis(3,4-diethylphenyl)-7-N-(1,2-dihydronaphthalen-2-yl)-2-N-naphthalen-2-ylphenanthrene-2,7-diamine
PubChem CID143938037
Molecular FormulaC54H50N2
Molecular Weight727.01 g/mol
Exact Mass726.40
IUPAC Name2-N,7-N-bis(3,4-diethylphenyl)-7-N-(1,2-dihydronaphthalen-2-yl)-2-N-naphthalen-2-ylphenanthrene-2,7-diamine
SMILESCCc1ccc(N(c2ccc3ccccc3c2)c2ccc3c(ccc4cc(N(c5ccc(CC)c(CC)c5)C5C=Cc6ccccc6C5)ccc43)c2)cc1CC
InChIInChI=1S/C54H50N2/c1-5-37-19-23-47(31-39(37)7-3)55(49-25-21-41-13-9-11-15-43(41)33-49)51-27-29-53-45(35-51)17-18-46-36-52(28-30-54(46)53)56(48-24-20-38(6-2)40(8-4)32-48)50-26-22-42-14-10-12-16-44(42)34-50/h9-33,35-36,50H,5-8,34H2,1-4H3
InChIKeyGMCDFALPIGTPTE-UHFFFAOYSA-N
XLogP14.64
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.01
LogP ≤ 514.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(6-bromo-1,2-dihydronaphthalen-2-yl)-10-[4-(4-methyl-N-(6-methylnaphthalen-2-yl)anilino)phenyl]-N-(4-methylphenyl)anthracen-9-amine
CID 59575236
2-N-(1,2-dihydronaphthalen-2-yl)-2-N-(4-ethylcyclohexa-1,5-dien-1-yl)-9-N-(4-ethylphenyl)-4,14,14-trimethyl-9-N-naphthalen-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8,10,16-heptaene-2,9-diamine
CID 135208614
N-[4-[(E)-2-[4-(dinaphthalen-2-ylamino)phenyl]ethenyl]phenyl]-N-(1,2,7,8-tetrahydronaphthalen-2-yl)naphthalen-2-amine
CID 89139426
N-[4-(4-naphthalen-2-ylnaphthalen-2-yl)phenyl]-N-phenylphenanthren-2-amine
CID 176588058
2-N,7-N-bis(4-methylphenyl)-2-N,7-N-bis[4-[4-(N-phenylanilino)phenyl]phenyl]phenanthrene-2,7-diamine
CID 59754908
N,N-bis(4-phenylphenyl)chrysen-2-amine
CID 164748030
6-N-cyclohexa-2,4-dien-1-yl-9,10-di(phenanthren-2-yl)-2-N,2-N,6-N-triphenylanthracene-2,6-diamine
CID 89049797
N-naphthalen-2-yl-N-(4-naphthalen-2-ylphenyl)chrysen-3-amine
CID 164747948
N-(3-methylphenyl)-N-phenanthren-3-ylphenanthren-2-amine
CID 140898025
N-naphthalen-2-yl-N-(4-naphthalen-1-ylphenyl)chrysen-3-amine
CID 170130702
7-naphthalen-2-yl-N,N-bis(4-phthalazin-6-ylphenyl)phenanthren-2-amine
CID 170404405
2-N,7-N,7-N-triphenyl-2-N-[4-[4-(N-[7-(N-phenylanilino)phenanthren-2-yl]anilino)phenyl]phenyl]phenanthrene-2,7-diamine
CID 59754854

Frequently Asked Questions

What is the IUPAC name of 2-N,7-N-bis(3,4-diethylphenyl)-7-N-(1,2-dihydronaphthalen-2-yl)-2-N-naphthalen-2-ylphenanthrene-2,7-diamine?
The IUPAC name of 2-N,7-N-bis(3,4-diethylphenyl)-7-N-(1,2-dihydronaphthalen-2-yl)-2-N-naphthalen-2-ylphenanthrene-2,7-diamine (CID 143938037) is 2-N,7-N-bis(3,4-diethylphenyl)-7-N-(1,2-dihydronaphthalen-2-yl)-2-N-naphthalen-2-ylphenanthrene-2,7-diamine.
What is the SMILES notation for 2-N,7-N-bis(3,4-diethylphenyl)-7-N-(1,2-dihydronaphthalen-2-yl)-2-N-naphthalen-2-ylphenanthrene-2,7-diamine?
The canonical SMILES for 2-N,7-N-bis(3,4-diethylphenyl)-7-N-(1,2-dihydronaphthalen-2-yl)-2-N-naphthalen-2-ylphenanthrene-2,7-diamine is CCc1ccc(N(c2ccc3ccccc3c2)c2ccc3c(ccc4cc(N(c5ccc(CC)c(CC)c5)C5C=Cc6ccccc6C5)ccc43)c2)cc1CC.
What is the InChIKey of 2-N,7-N-bis(3,4-diethylphenyl)-7-N-(1,2-dihydronaphthalen-2-yl)-2-N-naphthalen-2-ylphenanthrene-2,7-diamine?
The InChIKey is GMCDFALPIGTPTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H50N2/c1-5-37-19-23-47(31-39(37)7-3)55(49-25-21-41-13-9-11-15-43(41)33-49)51-27-29-53-45(35-51)17-18-46-36-52(28-30-54(46)53)56(48-24-20-38(6-2)40(8-4)32-48)50-26-22-42-14-10-12-16-44(42)34-50/h9-33,35-36,50H,5-8,34H2,1-4H3.
What are the key properties of 2-N,7-N-bis(3,4-diethylphenyl)-7-N-(1,2-dihydronaphthalen-2-yl)-2-N-naphthalen-2-ylphenanthrene-2,7-diamine?
2-N,7-N-bis(3,4-diethylphenyl)-7-N-(1,2-dihydronaphthalen-2-yl)-2-N-naphthalen-2-ylphenanthrene-2,7-diamine has a molecular weight of 727.01 g/mol, XLogP of 14.64, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,7-N-bis(3,4-diethylphenyl)-7-N-(1,2-dihydronaphthalen-2-yl)-2-N-naphthalen-2-ylphenanthrene-2,7-diamine is sourced from PubChem (CID 143938037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).