N-chrysen-2-yl-N-(3-phenylphenyl)-10,10a-dihydronaphtho[1,2-b][1]benzofuran-1-amine

C46H31NO — CID 170140357

IUPACN-chrysen-2-yl-N-(3-phenylphenyl)-10,10a-dihydronaphtho[1,2-b][1]benzofuran-1-amine
SMILESC1=CCC2Oc3c(ccc4cccc(N(c5cccc(-c6ccccc6)c5)c5ccc6c(ccc7c8ccccc8ccc67)c5)c34)C2=C1
InChIInChI=1S/C46H31NO/c1-2-10-30(11-3-1)33-14-8-15-35(28-33)47(43-18-9-13-32-21-26-42-41-17-6-7-19-44(41)48-46(42)45(32)43)36-23-27-38-34(29-36)22-25-39-37-16-5-4-12-31(37)20-24-40(38)39/h1-18,20-29,44H,19H2
InChIKeyMQDHEZPBFOPTID-UHFFFAOYSA-N
MW613.76 g/mol
LogP12.54
Rot. Bonds4

About N-chrysen-2-yl-N-(3-phenylphenyl)-10,10a-dihydronaphtho[1,2-b][1]benzofuran-1-amine

N-chrysen-2-yl-N-(3-phenylphenyl)-10,10a-dihydronaphtho[1,2-b][1]benzofuran-1-amine (PubChem CID 170140357) has the molecular formula C46H31NO and a molecular weight of 613.76 g/mol. Its IUPAC name is N-chrysen-2-yl-N-(3-phenylphenyl)-10,10a-dihydronaphtho[1,2-b][1]benzofuran-1-amine.

Molecular Properties

Compound NameN-chrysen-2-yl-N-(3-phenylphenyl)-10,10a-dihydronaphtho[1,2-b][1]benzofuran-1-amine
PubChem CID170140357
Molecular FormulaC46H31NO
Molecular Weight613.76 g/mol
Exact Mass613.24
IUPAC NameN-chrysen-2-yl-N-(3-phenylphenyl)-10,10a-dihydronaphtho[1,2-b][1]benzofuran-1-amine
SMILESC1=CCC2Oc3c(ccc4cccc(N(c5cccc(-c6ccccc6)c5)c5ccc6c(ccc7c8ccccc8ccc67)c5)c34)C2=C1
InChIInChI=1S/C46H31NO/c1-2-10-30(11-3-1)33-14-8-15-35(28-33)47(43-18-9-13-32-21-26-42-41-17-6-7-19-44(41)48-46(42)45(32)43)36-23-27-38-34(29-36)22-25-39-37-16-5-4-12-31(37)20-24-40(38)39/h1-18,20-29,44H,19H2
InChIKeyMQDHEZPBFOPTID-UHFFFAOYSA-N
XLogP12.54
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.76
LogP ≤ 512.54
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-phenanthren-2-yl-N-(3-phenylphenyl)-4-(4-phenylphenyl)dibenzofuran-1-amine
CID 176821033
1-N,10-N-diphenyl-1-N,10-N-bis(3-phenylphenyl)chrysene-1,10-diamine
CID 170410737
2-N,7-N-dinaphthalen-1-yl-2-N-[4-[4-[naphthalen-1-yl-[7-(N-naphthalen-1-ylanilino)phenanthren-2-yl]amino]phenyl]phenyl]-7-N-phenylphenanthrene-2,7-diamine
CID 58807472
N-phenanthren-3-yl-N-(3-phenylphenyl)chrysen-2-amine
CID 170136248
4-(4-chrysen-2-ylphenyl)-N-(3-phenylphenyl)-N-(4-phenylphenyl)naphthalen-1-amine
CID 170141564
N-[4-(9,9a-dihydrodibenzofuran-4-yl)phenyl]-N-(3-phenylphenyl)benzo[g]phenanthren-3-amine
CID 170227433
4-chrysen-1-yl-N-(3-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]naphthalen-1-amine
CID 170142135
N,N-diphenyl-4-[7-[4-(N-phenylanilino)phenyl]phenanthren-2-yl]aniline;N,4-diphenyl-N-[4-[7-[4-(N-(4-phenylphenyl)anilino)phenyl]phenanthren-2-yl]phenyl]aniline;N-naphthalen-1-yl-7-[7-(N-naphthalen-1-ylanilino)phenanthren-2-yl]-N-phenylphenanthren-2-amine;4-phenyl-N-(4-phenylphenyl)-N-[4-[7-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenanthren-2-yl]phenyl]aniline
CID 162152216
7-[4-(N-naphthalen-1-ylanilino)phenyl]-N,N-bis(4-phenylphenyl)phenanthren-2-amine
CID 59754893
2-N-[7-(N-naphthalen-1-ylanilino)phenanthren-2-yl]-2-N,7-N-diphenyl-7-N-(4-phenylphenyl)phenanthrene-2,7-diamine
CID 59754912
2-N-naphthalen-1-yl-2-N-phenyl-7-N,7-N-bis(4-phenylphenyl)phenanthrene-2,7-diamine
CID 59754864
2-N-naphthalen-1-yl-2-N-[4-[4-[naphthalen-1-yl-[7-(N-phenylanilino)phenanthren-2-yl]amino]phenyl]phenyl]-7-N,7-N-diphenylphenanthrene-2,7-diamine
CID 59754883

Frequently Asked Questions

What is the IUPAC name of N-chrysen-2-yl-N-(3-phenylphenyl)-10,10a-dihydronaphtho[1,2-b][1]benzofuran-1-amine?
The IUPAC name of N-chrysen-2-yl-N-(3-phenylphenyl)-10,10a-dihydronaphtho[1,2-b][1]benzofuran-1-amine (CID 170140357) is N-chrysen-2-yl-N-(3-phenylphenyl)-10,10a-dihydronaphtho[1,2-b][1]benzofuran-1-amine.
What is the SMILES notation for N-chrysen-2-yl-N-(3-phenylphenyl)-10,10a-dihydronaphtho[1,2-b][1]benzofuran-1-amine?
The canonical SMILES for N-chrysen-2-yl-N-(3-phenylphenyl)-10,10a-dihydronaphtho[1,2-b][1]benzofuran-1-amine is C1=CCC2Oc3c(ccc4cccc(N(c5cccc(-c6ccccc6)c5)c5ccc6c(ccc7c8ccccc8ccc67)c5)c34)C2=C1.
What is the InChIKey of N-chrysen-2-yl-N-(3-phenylphenyl)-10,10a-dihydronaphtho[1,2-b][1]benzofuran-1-amine?
The InChIKey is MQDHEZPBFOPTID-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H31NO/c1-2-10-30(11-3-1)33-14-8-15-35(28-33)47(43-18-9-13-32-21-26-42-41-17-6-7-19-44(41)48-46(42)45(32)43)36-23-27-38-34(29-36)22-25-39-37-16-5-4-12-31(37)20-24-40(38)39/h1-18,20-29,44H,19H2.
What are the key properties of N-chrysen-2-yl-N-(3-phenylphenyl)-10,10a-dihydronaphtho[1,2-b][1]benzofuran-1-amine?
N-chrysen-2-yl-N-(3-phenylphenyl)-10,10a-dihydronaphtho[1,2-b][1]benzofuran-1-amine has a molecular weight of 613.76 g/mol, XLogP of 12.54, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-chrysen-2-yl-N-(3-phenylphenyl)-10,10a-dihydronaphtho[1,2-b][1]benzofuran-1-amine is sourced from PubChem (CID 170140357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).