N-[4-(4-fluorophenyl)phenyl]-N-[4-(9-phenylcarbazol-2-yl)phenyl]dibenzothiophen-3-amine

C48H31FN2S — CID 90194053

IUPACN-[4-(4-fluorophenyl)phenyl]-N-[4-(9-phenylcarbazol-2-yl)phenyl]dibenzothiophen-3-amine
SMILESFc1ccc(-c2ccc(N(c3ccc(-c4ccc5c6ccccc6n(-c6ccccc6)c5c4)cc3)c3ccc4c(c3)sc3ccccc34)cc2)cc1
InChIInChI=1S/C48H31FN2S/c49-36-21-14-32(15-22-36)33-16-23-38(24-17-33)50(40-27-29-44-43-11-5-7-13-47(43)52-48(44)31-40)39-25-18-34(19-26-39)35-20-28-42-41-10-4-6-12-45(41)51(46(42)30-35)37-8-2-1-3-9-37/h1-31H
InChIKeyGABIVSPNVPOBEK-UHFFFAOYSA-N
MW686.86 g/mol
LogP14.09
Rot. Bonds6

About N-[4-(4-fluorophenyl)phenyl]-N-[4-(9-phenylcarbazol-2-yl)phenyl]dibenzothiophen-3-amine

N-[4-(4-fluorophenyl)phenyl]-N-[4-(9-phenylcarbazol-2-yl)phenyl]dibenzothiophen-3-amine (PubChem CID 90194053) has the molecular formula C48H31FN2S and a molecular weight of 686.86 g/mol. Its IUPAC name is N-[4-(4-fluorophenyl)phenyl]-N-[4-(9-phenylcarbazol-2-yl)phenyl]dibenzothiophen-3-amine.

Molecular Properties

Compound NameN-[4-(4-fluorophenyl)phenyl]-N-[4-(9-phenylcarbazol-2-yl)phenyl]dibenzothiophen-3-amine
PubChem CID90194053
Molecular FormulaC48H31FN2S
Molecular Weight686.86 g/mol
Exact Mass686.22
IUPAC NameN-[4-(4-fluorophenyl)phenyl]-N-[4-(9-phenylcarbazol-2-yl)phenyl]dibenzothiophen-3-amine
SMILESFc1ccc(-c2ccc(N(c3ccc(-c4ccc5c6ccccc6n(-c6ccccc6)c5c4)cc3)c3ccc4c(c3)sc3ccccc34)cc2)cc1
InChIInChI=1S/C48H31FN2S/c49-36-21-14-32(15-22-36)33-16-23-38(24-17-33)50(40-27-29-44-43-11-5-7-13-47(43)52-48(44)31-40)39-25-18-34(19-26-39)35-20-28-42-41-10-4-6-12-45(41)51(46(42)30-35)37-8-2-1-3-9-37/h1-31H
InChIKeyGABIVSPNVPOBEK-UHFFFAOYSA-N
XLogP14.09
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.86
LogP ≤ 514.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-fluorophenyl)phenyl]-N-[4-(9-phenylcarbazol-2-yl)phenyl]dibenzothiophen-3-amine?
The IUPAC name of N-[4-(4-fluorophenyl)phenyl]-N-[4-(9-phenylcarbazol-2-yl)phenyl]dibenzothiophen-3-amine (CID 90194053) is N-[4-(4-fluorophenyl)phenyl]-N-[4-(9-phenylcarbazol-2-yl)phenyl]dibenzothiophen-3-amine.
What is the SMILES notation for N-[4-(4-fluorophenyl)phenyl]-N-[4-(9-phenylcarbazol-2-yl)phenyl]dibenzothiophen-3-amine?
The canonical SMILES for N-[4-(4-fluorophenyl)phenyl]-N-[4-(9-phenylcarbazol-2-yl)phenyl]dibenzothiophen-3-amine is Fc1ccc(-c2ccc(N(c3ccc(-c4ccc5c6ccccc6n(-c6ccccc6)c5c4)cc3)c3ccc4c(c3)sc3ccccc34)cc2)cc1.
What is the InChIKey of N-[4-(4-fluorophenyl)phenyl]-N-[4-(9-phenylcarbazol-2-yl)phenyl]dibenzothiophen-3-amine?
The InChIKey is GABIVSPNVPOBEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H31FN2S/c49-36-21-14-32(15-22-36)33-16-23-38(24-17-33)50(40-27-29-44-43-11-5-7-13-47(43)52-48(44)31-40)39-25-18-34(19-26-39)35-20-28-42-41-10-4-6-12-45(41)51(46(42)30-35)37-8-2-1-3-9-37/h1-31H.
What are the key properties of N-[4-(4-fluorophenyl)phenyl]-N-[4-(9-phenylcarbazol-2-yl)phenyl]dibenzothiophen-3-amine?
N-[4-(4-fluorophenyl)phenyl]-N-[4-(9-phenylcarbazol-2-yl)phenyl]dibenzothiophen-3-amine has a molecular weight of 686.86 g/mol, XLogP of 14.09, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-fluorophenyl)phenyl]-N-[4-(9-phenylcarbazol-2-yl)phenyl]dibenzothiophen-3-amine is sourced from PubChem (CID 90194053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).