N-dibenzothiophen-4-yl-N-(4-triphenylen-2-ylphenyl)dibenzofuran-3-amine

C48H29NOS — CID 163657591

IUPACN-dibenzothiophen-4-yl-N-(4-triphenylen-2-ylphenyl)dibenzofuran-3-amine
SMILESc1ccc2c(c1)oc1cc(N(c3ccc(-c4ccc5c6ccccc6c6ccccc6c5c4)cc3)c3cccc4c3sc3ccccc34)ccc12
InChIInChI=1S/C48H29NOS/c1-2-12-36-34(10-1)35-11-3-4-13-37(35)43-28-31(22-26-38(36)43)30-20-23-32(24-21-30)49(33-25-27-40-39-14-5-7-18-45(39)50-46(40)29-33)44-17-9-16-42-41-15-6-8-19-47(41)51-48(42)44/h1-29H
InChIKeyPWLRDZCLCWZFAJ-UHFFFAOYSA-N
MW667.83 g/mol
LogP14.55
Rot. Bonds4

About N-dibenzothiophen-4-yl-N-(4-triphenylen-2-ylphenyl)dibenzofuran-3-amine

N-dibenzothiophen-4-yl-N-(4-triphenylen-2-ylphenyl)dibenzofuran-3-amine (PubChem CID 163657591) has the molecular formula C48H29NOS and a molecular weight of 667.83 g/mol. Its IUPAC name is N-dibenzothiophen-4-yl-N-(4-triphenylen-2-ylphenyl)dibenzofuran-3-amine.

Molecular Properties

Compound NameN-dibenzothiophen-4-yl-N-(4-triphenylen-2-ylphenyl)dibenzofuran-3-amine
PubChem CID163657591
Molecular FormulaC48H29NOS
Molecular Weight667.83 g/mol
Exact Mass667.20
IUPAC NameN-dibenzothiophen-4-yl-N-(4-triphenylen-2-ylphenyl)dibenzofuran-3-amine
SMILESc1ccc2c(c1)oc1cc(N(c3ccc(-c4ccc5c6ccccc6c6ccccc6c5c4)cc3)c3cccc4c3sc3ccccc34)ccc12
InChIInChI=1S/C48H29NOS/c1-2-12-36-34(10-1)35-11-3-4-13-37(35)43-28-31(22-26-38(36)43)30-20-23-32(24-21-30)49(33-25-27-40-39-14-5-7-18-45(39)50-46(40)29-33)44-17-9-16-42-41-15-6-8-19-47(41)51-48(42)44/h1-29H
InChIKeyPWLRDZCLCWZFAJ-UHFFFAOYSA-N
XLogP14.55
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.83
LogP ≤ 514.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-dibenzothiophen-4-yl-N-(4-triphenylen-2-ylphenyl)dibenzofuran-3-amine?
The IUPAC name of N-dibenzothiophen-4-yl-N-(4-triphenylen-2-ylphenyl)dibenzofuran-3-amine (CID 163657591) is N-dibenzothiophen-4-yl-N-(4-triphenylen-2-ylphenyl)dibenzofuran-3-amine.
What is the SMILES notation for N-dibenzothiophen-4-yl-N-(4-triphenylen-2-ylphenyl)dibenzofuran-3-amine?
The canonical SMILES for N-dibenzothiophen-4-yl-N-(4-triphenylen-2-ylphenyl)dibenzofuran-3-amine is c1ccc2c(c1)oc1cc(N(c3ccc(-c4ccc5c6ccccc6c6ccccc6c5c4)cc3)c3cccc4c3sc3ccccc34)ccc12.
What is the InChIKey of N-dibenzothiophen-4-yl-N-(4-triphenylen-2-ylphenyl)dibenzofuran-3-amine?
The InChIKey is PWLRDZCLCWZFAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H29NOS/c1-2-12-36-34(10-1)35-11-3-4-13-37(35)43-28-31(22-26-38(36)43)30-20-23-32(24-21-30)49(33-25-27-40-39-14-5-7-18-45(39)50-46(40)29-33)44-17-9-16-42-41-15-6-8-19-47(41)51-48(42)44/h1-29H.
What are the key properties of N-dibenzothiophen-4-yl-N-(4-triphenylen-2-ylphenyl)dibenzofuran-3-amine?
N-dibenzothiophen-4-yl-N-(4-triphenylen-2-ylphenyl)dibenzofuran-3-amine has a molecular weight of 667.83 g/mol, XLogP of 14.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-dibenzothiophen-4-yl-N-(4-triphenylen-2-ylphenyl)dibenzofuran-3-amine is sourced from PubChem (CID 163657591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).