3-N-(3-fluoranthen-2-ylphenyl)-3-N-(3-phenanthren-3-ylphenyl)benzene-1,3-diamine

C48H32N2 — CID 166875512

IUPAC3-N-(3-fluoranthen-2-ylphenyl)-3-N-(3-phenanthren-3-ylphenyl)benzene-1,3-diamine
SMILESNc1cccc(N(c2cccc(-c3cc4c5c(cccc5c3)-c3ccccc3-4)c2)c2cccc(-c3ccc4ccc5ccccc5c4c3)c2)c1
InChIInChI=1S/C48H32N2/c49-38-13-8-16-41(30-38)50(39-14-5-10-33(26-39)35-24-23-32-22-21-31-9-1-2-17-42(31)46(32)28-35)40-15-6-11-34(27-40)37-25-36-12-7-20-45-43-18-3-4-19-44(43)47(29-37)48(36)45/h1-30H,49H2
InChIKeyWANSNNWFTWGUQA-UHFFFAOYSA-N
MW636.80 g/mol
LogP13.18
Rot. Bonds5

About 3-N-(3-fluoranthen-2-ylphenyl)-3-N-(3-phenanthren-3-ylphenyl)benzene-1,3-diamine

3-N-(3-fluoranthen-2-ylphenyl)-3-N-(3-phenanthren-3-ylphenyl)benzene-1,3-diamine (PubChem CID 166875512) has the molecular formula C48H32N2 and a molecular weight of 636.80 g/mol. Its IUPAC name is 3-N-(3-fluoranthen-2-ylphenyl)-3-N-(3-phenanthren-3-ylphenyl)benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(3-fluoranthen-2-ylphenyl)-3-N-(3-phenanthren-3-ylphenyl)benzene-1,3-diamine
PubChem CID166875512
Molecular FormulaC48H32N2
Molecular Weight636.80 g/mol
Exact Mass636.26
IUPAC Name3-N-(3-fluoranthen-2-ylphenyl)-3-N-(3-phenanthren-3-ylphenyl)benzene-1,3-diamine
SMILESNc1cccc(N(c2cccc(-c3cc4c5c(cccc5c3)-c3ccccc3-4)c2)c2cccc(-c3ccc4ccc5ccccc5c4c3)c2)c1
InChIInChI=1S/C48H32N2/c49-38-13-8-16-41(30-38)50(39-14-5-10-33(26-39)35-24-23-32-22-21-31-9-1-2-17-42(31)46(32)28-35)40-15-6-11-34(27-40)37-25-36-12-7-20-45-43-18-3-4-19-44(43)47(29-37)48(36)45/h1-30H,49H2
InChIKeyWANSNNWFTWGUQA-UHFFFAOYSA-N
XLogP13.18
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.80
LogP ≤ 513.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3-fluoranthen-2-ylphenyl)-N-(4-naphthalen-1-ylphenyl)-3-phenanthren-2-ylaniline
CID 166875568
2-fluoranthen-2-yl-8-phenanthren-3-yldibenzofuran
CID 129100719
3-(4-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-tetradecaenyl)-N,N-bis(4-phenylphenyl)aniline
CID 167410735
N-(4-naphthalen-2-ylphenyl)-N-[3-(8-phenylnaphthalen-1-yl)phenyl]phenanthren-3-amine
CID 168809650
8-(7-phenanthren-3-ylnaphthalen-2-yl)fluoranthene
CID 168812619
N-(4-dibenzofuran-1-ylphenyl)-3-(4-naphthalen-2-ylphenyl)-N-(4-phenanthren-3-ylphenyl)aniline
CID 176810727
3-dibenzofuran-1-yl-N-(4-phenanthren-2-ylphenyl)-N-[4-(4-phenanthren-3-ylphenyl)phenyl]aniline
CID 176810427
3-naphthalen-1-yl-N-(4-phenanthren-2-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 167324009
N-[4-(2-benzo[a]carbazol-11-ylphenyl)phenyl]-N-(4-fluoranthen-2-ylphenyl)-3-phenylaniline
CID 170926863
N,N-bis(3-phenanthren-2-ylphenyl)-3-phenylaniline
CID 135299449
3-naphthalen-1-yl-N-(4-phenanthren-2-ylphenyl)-N-[4-[2-[2-(2-phenylphenyl)phenyl]phenyl]phenyl]aniline
CID 172502599
2-[6-(6-phenylnaphthalen-2-yl)naphthalen-2-yl]fluoranthene
CID 140801800

Frequently Asked Questions

What is the IUPAC name of 3-N-(3-fluoranthen-2-ylphenyl)-3-N-(3-phenanthren-3-ylphenyl)benzene-1,3-diamine?
The IUPAC name of 3-N-(3-fluoranthen-2-ylphenyl)-3-N-(3-phenanthren-3-ylphenyl)benzene-1,3-diamine (CID 166875512) is 3-N-(3-fluoranthen-2-ylphenyl)-3-N-(3-phenanthren-3-ylphenyl)benzene-1,3-diamine.
What is the SMILES notation for 3-N-(3-fluoranthen-2-ylphenyl)-3-N-(3-phenanthren-3-ylphenyl)benzene-1,3-diamine?
The canonical SMILES for 3-N-(3-fluoranthen-2-ylphenyl)-3-N-(3-phenanthren-3-ylphenyl)benzene-1,3-diamine is Nc1cccc(N(c2cccc(-c3cc4c5c(cccc5c3)-c3ccccc3-4)c2)c2cccc(-c3ccc4ccc5ccccc5c4c3)c2)c1.
What is the InChIKey of 3-N-(3-fluoranthen-2-ylphenyl)-3-N-(3-phenanthren-3-ylphenyl)benzene-1,3-diamine?
The InChIKey is WANSNNWFTWGUQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H32N2/c49-38-13-8-16-41(30-38)50(39-14-5-10-33(26-39)35-24-23-32-22-21-31-9-1-2-17-42(31)46(32)28-35)40-15-6-11-34(27-40)37-25-36-12-7-20-45-43-18-3-4-19-44(43)47(29-37)48(36)45/h1-30H,49H2.
What are the key properties of 3-N-(3-fluoranthen-2-ylphenyl)-3-N-(3-phenanthren-3-ylphenyl)benzene-1,3-diamine?
3-N-(3-fluoranthen-2-ylphenyl)-3-N-(3-phenanthren-3-ylphenyl)benzene-1,3-diamine has a molecular weight of 636.80 g/mol, XLogP of 13.18, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3-fluoranthen-2-ylphenyl)-3-N-(3-phenanthren-3-ylphenyl)benzene-1,3-diamine is sourced from PubChem (CID 166875512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).