N-dibenzothiophen-4-yl-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-3-amine

C42H27NOS — CID 163657589

IUPACN-dibenzothiophen-4-yl-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-3-amine
SMILESc1ccc(-c2ccc(-c3ccc(N(c4ccc5c(c4)oc4ccccc45)c4cccc5c4sc4ccccc45)cc3)cc2)cc1
InChIInChI=1S/C42H27NOS/c1-2-9-28(10-3-1)29-17-19-30(20-18-29)31-21-23-32(24-22-31)43(33-25-26-35-34-11-4-6-15-39(34)44-40(35)27-33)38-14-8-13-37-36-12-5-7-16-41(36)45-42(37)38/h1-27H
InChIKeyXSUKUNUCWSCTDU-UHFFFAOYSA-N
MW593.75 g/mol
LogP12.76
Rot. Bonds5

About N-dibenzothiophen-4-yl-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-3-amine

N-dibenzothiophen-4-yl-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-3-amine (PubChem CID 163657589) has the molecular formula C42H27NOS and a molecular weight of 593.75 g/mol. Its IUPAC name is N-dibenzothiophen-4-yl-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-3-amine.

Molecular Properties

Compound NameN-dibenzothiophen-4-yl-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-3-amine
PubChem CID163657589
Molecular FormulaC42H27NOS
Molecular Weight593.75 g/mol
Exact Mass593.18
IUPAC NameN-dibenzothiophen-4-yl-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-3-amine
SMILESc1ccc(-c2ccc(-c3ccc(N(c4ccc5c(c4)oc4ccccc45)c4cccc5c4sc4ccccc45)cc3)cc2)cc1
InChIInChI=1S/C42H27NOS/c1-2-9-28(10-3-1)29-17-19-30(20-18-29)31-21-23-32(24-22-31)43(33-25-26-35-34-11-4-6-15-39(34)44-40(35)27-33)38-14-8-13-37-36-12-5-7-16-41(36)45-42(37)38/h1-27H
InChIKeyXSUKUNUCWSCTDU-UHFFFAOYSA-N
XLogP12.76
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.75
LogP ≤ 512.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-dibenzothiophen-4-yl-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-3-amine?
The IUPAC name of N-dibenzothiophen-4-yl-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-3-amine (CID 163657589) is N-dibenzothiophen-4-yl-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-3-amine.
What is the SMILES notation for N-dibenzothiophen-4-yl-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-3-amine?
The canonical SMILES for N-dibenzothiophen-4-yl-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-3-amine is c1ccc(-c2ccc(-c3ccc(N(c4ccc5c(c4)oc4ccccc45)c4cccc5c4sc4ccccc45)cc3)cc2)cc1.
What is the InChIKey of N-dibenzothiophen-4-yl-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-3-amine?
The InChIKey is XSUKUNUCWSCTDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27NOS/c1-2-9-28(10-3-1)29-17-19-30(20-18-29)31-21-23-32(24-22-31)43(33-25-26-35-34-11-4-6-15-39(34)44-40(35)27-33)38-14-8-13-37-36-12-5-7-16-41(36)45-42(37)38/h1-27H.
What are the key properties of N-dibenzothiophen-4-yl-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-3-amine?
N-dibenzothiophen-4-yl-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-3-amine has a molecular weight of 593.75 g/mol, XLogP of 12.76, 5 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-(4-phenylphenyl)phenyl]dibenzofuran-3-amine is sourced from PubChem (CID 163657589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).