N-[4-(9,9a-dihydrodibenzofuran-4-yl)phenyl]-N-(3-phenylphenyl)benzo[g]phenanthren-3-amine

C48H33NO — CID 170227433

IUPACN-[4-(9,9a-dihydrodibenzofuran-4-yl)phenyl]-N-(3-phenylphenyl)benzo[g]phenanthren-3-amine
SMILESC1=CCC2C(=C1)Oc1c(-c3ccc(N(c4cccc(-c5ccccc5)c4)c4ccc5c(ccc6ccc7ccccc7c65)c4)cc3)cccc12
InChIInChI=1S/C48H33NO/c1-2-10-32(11-3-1)36-13-8-14-39(30-36)49(40-28-29-42-37(31-40)23-22-35-21-20-33-12-4-5-15-41(33)47(35)42)38-26-24-34(25-27-38)43-17-9-18-45-44-16-6-7-19-46(44)50-48(43)45/h1-15,17-31,44H,16H2
InChIKeyBUWKZZCVLQQNOY-UHFFFAOYSA-N
MW639.80 g/mol
LogP13.27
Rot. Bonds5

About N-[4-(9,9a-dihydrodibenzofuran-4-yl)phenyl]-N-(3-phenylphenyl)benzo[g]phenanthren-3-amine

N-[4-(9,9a-dihydrodibenzofuran-4-yl)phenyl]-N-(3-phenylphenyl)benzo[g]phenanthren-3-amine (PubChem CID 170227433) has the molecular formula C48H33NO and a molecular weight of 639.80 g/mol. Its IUPAC name is N-[4-(9,9a-dihydrodibenzofuran-4-yl)phenyl]-N-(3-phenylphenyl)benzo[g]phenanthren-3-amine.

Molecular Properties

Compound NameN-[4-(9,9a-dihydrodibenzofuran-4-yl)phenyl]-N-(3-phenylphenyl)benzo[g]phenanthren-3-amine
PubChem CID170227433
Molecular FormulaC48H33NO
Molecular Weight639.80 g/mol
Exact Mass639.26
IUPAC NameN-[4-(9,9a-dihydrodibenzofuran-4-yl)phenyl]-N-(3-phenylphenyl)benzo[g]phenanthren-3-amine
SMILESC1=CCC2C(=C1)Oc1c(-c3ccc(N(c4cccc(-c5ccccc5)c4)c4ccc5c(ccc6ccc7ccccc7c65)c4)cc3)cccc12
InChIInChI=1S/C48H33NO/c1-2-10-32(11-3-1)36-13-8-14-39(30-36)49(40-28-29-42-37(31-40)23-22-35-21-20-33-12-4-5-15-41(33)47(35)42)38-26-24-34(25-27-38)43-17-9-18-45-44-16-6-7-19-46(44)50-48(43)45/h1-15,17-31,44H,16H2
InChIKeyBUWKZZCVLQQNOY-UHFFFAOYSA-N
XLogP13.27
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.80
LogP ≤ 513.27
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-(4-naphthalen-2-ylphenyl)-N-(3-phenylphenyl)benzo[g]phenanthren-3-amine
CID 167181833
N-(4-benzo[c]phenanthren-1-ylphenyl)-N-(3-phenylphenyl)naphthalen-2-amine
CID 167183736
N-[3-(4-benzo[c]phenanthren-1-ylphenyl)phenyl]-N-(3-phenylphenyl)phenanthren-2-amine
CID 167182328
N-phenyl-N-[4-(4-phenylphenyl)phenyl]benzo[g]phenanthren-3-amine
CID 167181851
2-(1,11b-dihydronaphtho[3,2-b][1]benzofuran-11-yl)-N-[4-(4-naphthalen-1-ylphenyl)phenyl]-N-(4-phenylphenyl)aniline
CID 174270374
N-(4-benzo[c]phenanthren-2-ylphenyl)-N-phenylnaphthalen-2-amine
CID 167183726
N-(4-benzo[c]phenanthren-6-ylphenyl)-3-naphthalen-2-yl-N-(4-phenylphenyl)aniline
CID 167183283
N-(4-benzo[c]phenanthren-1-ylphenyl)-N-(4-phenylphenyl)naphthalen-2-amine
CID 167182181
N-(4-benzo[c]phenanthren-2-ylphenyl)-N-naphthalen-2-yl-6-phenylnaphthalen-2-amine
CID 167183089
N-(4-benzo[c]phenanthren-2-ylphenyl)-7-phenyl-N-(4-phenylphenyl)naphthalen-2-amine
CID 167183091
3-[3-(2,9-dioxatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,10,12,14(18),15-octaen-4-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)-N-(4-phenylphenyl)aniline
CID 166986872
N-chrysen-2-yl-N-(3-phenylphenyl)-10,10a-dihydronaphtho[1,2-b][1]benzofuran-1-amine
CID 170140357

Frequently Asked Questions

What is the IUPAC name of N-[4-(9,9a-dihydrodibenzofuran-4-yl)phenyl]-N-(3-phenylphenyl)benzo[g]phenanthren-3-amine?
The IUPAC name of N-[4-(9,9a-dihydrodibenzofuran-4-yl)phenyl]-N-(3-phenylphenyl)benzo[g]phenanthren-3-amine (CID 170227433) is N-[4-(9,9a-dihydrodibenzofuran-4-yl)phenyl]-N-(3-phenylphenyl)benzo[g]phenanthren-3-amine.
What is the SMILES notation for N-[4-(9,9a-dihydrodibenzofuran-4-yl)phenyl]-N-(3-phenylphenyl)benzo[g]phenanthren-3-amine?
The canonical SMILES for N-[4-(9,9a-dihydrodibenzofuran-4-yl)phenyl]-N-(3-phenylphenyl)benzo[g]phenanthren-3-amine is C1=CCC2C(=C1)Oc1c(-c3ccc(N(c4cccc(-c5ccccc5)c4)c4ccc5c(ccc6ccc7ccccc7c65)c4)cc3)cccc12.
What is the InChIKey of N-[4-(9,9a-dihydrodibenzofuran-4-yl)phenyl]-N-(3-phenylphenyl)benzo[g]phenanthren-3-amine?
The InChIKey is BUWKZZCVLQQNOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H33NO/c1-2-10-32(11-3-1)36-13-8-14-39(30-36)49(40-28-29-42-37(31-40)23-22-35-21-20-33-12-4-5-15-41(33)47(35)42)38-26-24-34(25-27-38)43-17-9-18-45-44-16-6-7-19-46(44)50-48(43)45/h1-15,17-31,44H,16H2.
What are the key properties of N-[4-(9,9a-dihydrodibenzofuran-4-yl)phenyl]-N-(3-phenylphenyl)benzo[g]phenanthren-3-amine?
N-[4-(9,9a-dihydrodibenzofuran-4-yl)phenyl]-N-(3-phenylphenyl)benzo[g]phenanthren-3-amine has a molecular weight of 639.80 g/mol, XLogP of 13.27, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(9,9a-dihydrodibenzofuran-4-yl)phenyl]-N-(3-phenylphenyl)benzo[g]phenanthren-3-amine is sourced from PubChem (CID 170227433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).