7-butyl-N-(3-butylphenanthren-9-yl)-N-(4-phenylphenyl)dibenzofuran-3-amine

C46H41NO — CID 166832068

IUPAC7-butyl-N-(3-butylphenanthren-9-yl)-N-(4-phenylphenyl)dibenzofuran-3-amine
SMILESCCCCc1ccc2c(c1)oc1cc(N(c3ccc(-c4ccccc4)cc3)c3cc4ccc(CCCC)cc4c4ccccc34)ccc12
InChIInChI=1S/C46H41NO/c1-3-5-12-32-18-20-36-30-44(40-17-11-10-16-39(40)43(36)28-32)47(37-23-21-35(22-24-37)34-14-8-7-9-15-34)38-25-27-42-41-26-19-33(13-6-4-2)29-45(41)48-46(42)31-38/h7-11,14-31H,3-6,12-13H2,1-2H3
InChIKeyZNFNVKWWLIMUAR-UHFFFAOYSA-N
MW623.84 g/mol
LogP13.71
Rot. Bonds10

About 7-butyl-N-(3-butylphenanthren-9-yl)-N-(4-phenylphenyl)dibenzofuran-3-amine

7-butyl-N-(3-butylphenanthren-9-yl)-N-(4-phenylphenyl)dibenzofuran-3-amine (PubChem CID 166832068) has the molecular formula C46H41NO and a molecular weight of 623.84 g/mol. Its IUPAC name is 7-butyl-N-(3-butylphenanthren-9-yl)-N-(4-phenylphenyl)dibenzofuran-3-amine.

Molecular Properties

Compound Name7-butyl-N-(3-butylphenanthren-9-yl)-N-(4-phenylphenyl)dibenzofuran-3-amine
PubChem CID166832068
Molecular FormulaC46H41NO
Molecular Weight623.84 g/mol
Exact Mass623.32
IUPAC Name7-butyl-N-(3-butylphenanthren-9-yl)-N-(4-phenylphenyl)dibenzofuran-3-amine
SMILESCCCCc1ccc2c(c1)oc1cc(N(c3ccc(-c4ccccc4)cc3)c3cc4ccc(CCCC)cc4c4ccccc34)ccc12
InChIInChI=1S/C46H41NO/c1-3-5-12-32-18-20-36-30-44(40-17-11-10-16-39(40)43(36)28-32)47(37-23-21-35(22-24-37)34-14-8-7-9-15-34)38-25-27-42-41-26-19-33(13-6-4-2)29-45(41)48-46(42)31-38/h7-11,14-31H,3-6,12-13H2,1-2H3
InChIKeyZNFNVKWWLIMUAR-UHFFFAOYSA-N
XLogP13.71
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.84
LogP ≤ 513.71
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-(3-butylphenanthren-9-yl)-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 156577618
N-phenanthren-9-yl-N-[4-[4-(N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]dibenzofuran-3-amine
CID 89295825
N,N-bis(4-phenylphenyl)-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-15-amine
CID 170779350
1-N-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-yl)-3-N-phenanthren-9-yl-3-N-phenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine
CID 170779449
N-chrysen-6-yl-N-[4-(2-phenylphenyl)phenyl]dibenzofuran-3-amine
CID 170137080
N-naphthalen-2-yl-N-(4-phenylphenyl)-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-15-amine
CID 170779635
N-phenanthren-9-yl-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]dibenzofuran-2-amine
CID 89295821
6-N,12-N-bis(4-hexylphenyl)-6-N,12-N-bis(4-phenylphenyl)chrysene-6,12-diamine
CID 88559543
8-(chloromethyl)-N-(8-pentadecan-7-yldibenzofuran-3-yl)-N-phenanthren-9-yldibenzofuran-3-amine;7-(4-fluorophenyl)-N-(8-pentadecan-7-yldibenzofuran-3-yl)-N-phenanthren-9-yldibenzofuran-3-amine;N-(8-pentadecan-7-yldibenzofuran-3-yl)-N-phenanthren-9-yl-8-phenyldibenzofuran-3-amine
CID 159749412
N-[4-(4-dibenzofuran-3-ylphenyl)phenyl]-N-[4-[1-(4-phenylphenyl)naphthalen-2-yl]phenyl]phenanthren-9-amine
CID 170133817
N-(4-dibenzofuran-3-ylphenyl)-N-[4-(1-phenylnaphthalen-2-yl)phenyl]phenanthren-9-amine
CID 170133778
N-(4-dibenzofuran-2-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]phenanthren-9-amine
CID 88567900

Frequently Asked Questions

What is the IUPAC name of 7-butyl-N-(3-butylphenanthren-9-yl)-N-(4-phenylphenyl)dibenzofuran-3-amine?
The IUPAC name of 7-butyl-N-(3-butylphenanthren-9-yl)-N-(4-phenylphenyl)dibenzofuran-3-amine (CID 166832068) is 7-butyl-N-(3-butylphenanthren-9-yl)-N-(4-phenylphenyl)dibenzofuran-3-amine.
What is the SMILES notation for 7-butyl-N-(3-butylphenanthren-9-yl)-N-(4-phenylphenyl)dibenzofuran-3-amine?
The canonical SMILES for 7-butyl-N-(3-butylphenanthren-9-yl)-N-(4-phenylphenyl)dibenzofuran-3-amine is CCCCc1ccc2c(c1)oc1cc(N(c3ccc(-c4ccccc4)cc3)c3cc4ccc(CCCC)cc4c4ccccc34)ccc12.
What is the InChIKey of 7-butyl-N-(3-butylphenanthren-9-yl)-N-(4-phenylphenyl)dibenzofuran-3-amine?
The InChIKey is ZNFNVKWWLIMUAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H41NO/c1-3-5-12-32-18-20-36-30-44(40-17-11-10-16-39(40)43(36)28-32)47(37-23-21-35(22-24-37)34-14-8-7-9-15-34)38-25-27-42-41-26-19-33(13-6-4-2)29-45(41)48-46(42)31-38/h7-11,14-31H,3-6,12-13H2,1-2H3.
What are the key properties of 7-butyl-N-(3-butylphenanthren-9-yl)-N-(4-phenylphenyl)dibenzofuran-3-amine?
7-butyl-N-(3-butylphenanthren-9-yl)-N-(4-phenylphenyl)dibenzofuran-3-amine has a molecular weight of 623.84 g/mol, XLogP of 13.71, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butyl-N-(3-butylphenanthren-9-yl)-N-(4-phenylphenyl)dibenzofuran-3-amine is sourced from PubChem (CID 166832068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).