3-dibenzothiophen-4-yl-N-(4-naphtho[2,1-b][1]benzofuran-3-ylcyclohexa-2,4-dien-1-yl)-N-(4-phenylphenyl)aniline

C52H35NOS — CID 170135768

IUPAC3-dibenzothiophen-4-yl-N-(4-naphtho[2,1-b][1]benzofuran-3-ylcyclohexa-2,4-dien-1-yl)-N-(4-phenylphenyl)aniline
SMILESC1=CC(N(c2ccc(-c3ccccc3)cc2)c2cccc(-c3cccc4c3sc3ccccc34)c2)CC=C1c1ccc2c(ccc3oc4ccccc4c32)c1
InChIInChI=1S/C52H35NOS/c1-2-10-34(11-3-1)35-20-26-40(27-21-35)53(42-13-8-12-38(33-42)44-16-9-17-46-45-14-5-7-19-50(45)55-52(44)46)41-28-22-36(23-29-41)37-24-30-43-39(32-37)25-31-49-51(43)47-15-4-6-18-48(47)54-49/h1-28,30-33,41H,29H2
InChIKeyJCMLFKSODSTUFZ-UHFFFAOYSA-N
MW721.93 g/mol
LogP14.99
Rot. Bonds6

About 3-dibenzothiophen-4-yl-N-(4-naphtho[2,1-b][1]benzofuran-3-ylcyclohexa-2,4-dien-1-yl)-N-(4-phenylphenyl)aniline

3-dibenzothiophen-4-yl-N-(4-naphtho[2,1-b][1]benzofuran-3-ylcyclohexa-2,4-dien-1-yl)-N-(4-phenylphenyl)aniline (PubChem CID 170135768) has the molecular formula C52H35NOS and a molecular weight of 721.93 g/mol. Its IUPAC name is 3-dibenzothiophen-4-yl-N-(4-naphtho[2,1-b][1]benzofuran-3-ylcyclohexa-2,4-dien-1-yl)-N-(4-phenylphenyl)aniline.

Molecular Properties

Compound Name3-dibenzothiophen-4-yl-N-(4-naphtho[2,1-b][1]benzofuran-3-ylcyclohexa-2,4-dien-1-yl)-N-(4-phenylphenyl)aniline
PubChem CID170135768
Molecular FormulaC52H35NOS
Molecular Weight721.93 g/mol
Exact Mass721.24
IUPAC Name3-dibenzothiophen-4-yl-N-(4-naphtho[2,1-b][1]benzofuran-3-ylcyclohexa-2,4-dien-1-yl)-N-(4-phenylphenyl)aniline
SMILESC1=CC(N(c2ccc(-c3ccccc3)cc2)c2cccc(-c3cccc4c3sc3ccccc34)c2)CC=C1c1ccc2c(ccc3oc4ccccc4c32)c1
InChIInChI=1S/C52H35NOS/c1-2-10-34(11-3-1)35-20-26-40(27-21-35)53(42-13-8-12-38(33-42)44-16-9-17-46-45-14-5-7-19-50(45)55-52(44)46)41-28-22-36(23-29-41)37-24-30-43-39(32-37)25-31-49-51(43)47-15-4-6-18-48(47)54-49/h1-28,30-33,41H,29H2
InChIKeyJCMLFKSODSTUFZ-UHFFFAOYSA-N
XLogP14.99
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.93
LogP ≤ 514.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-naphtho[2,1-b][1]benzofuran-2-ylphenyl)-N-(4-phenylcyclohexa-2,4-dien-1-yl)dibenzofuran-2-amine
CID 170250079
N-(4-dibenzothiophen-4-ylphenyl)-N-(4-naphtho[2,1-b][1]benzofuran-2-ylphenyl)-3-phenylaniline
CID 170031800
N-(4-dibenzofuran-1-ylcyclohexa-2,4-dien-1-yl)-N-(4-dibenzothiophen-3-ylphenyl)-9-phenylcarbazol-2-amine
CID 168814664
N-(3-dibenzofuran-1-ylphenyl)-3-(3-dibenzothiophen-4-ylphenyl)-N-(4-naphthalen-2-ylphenyl)aniline
CID 168766676
N-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-N-(4-naphthalen-2-ylphenyl)dibenzofuran-2-amine
CID 168766755
N-(4-dibenzofuran-2-ylphenyl)-3-dibenzothiophen-4-yl-N-[4-(4-phenylphenyl)phenyl]aniline
CID 118428221
3-dibenzofuran-2-yl-N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(4-naphthalen-2-ylphenyl)phenyl]aniline
CID 170535193
3-dibenzofuran-2-yl-N-(4-dibenzothiophen-4-ylphenyl)-N-(4-naphthalen-2-ylphenyl)aniline
CID 170535112
4-(4-butylphenyl)-N-(4-dibenzofuran-1-ylcyclohexa-2,4-dien-1-yl)-N-(4-naphtho[2,1-b][1]benzofuran-2-ylphenyl)aniline
CID 170128535
N-(4-dibenzofuran-2-ylphenyl)-3-dibenzothiophen-4-yl-N-(3-dibenzothiophen-4-ylphenyl)aniline
CID 118428359
N-dibenzothiophen-3-yl-N-(3-phenylphenyl)naphtho[2,1-b][1]benzofuran-3-amine
CID 170032222
N-(2-dibenzothiophen-4-ylphenyl)-N-[3-(2-naphthalen-2-ylphenyl)phenyl]dibenzofuran-3-amine
CID 167324576

Frequently Asked Questions

What is the IUPAC name of 3-dibenzothiophen-4-yl-N-(4-naphtho[2,1-b][1]benzofuran-3-ylcyclohexa-2,4-dien-1-yl)-N-(4-phenylphenyl)aniline?
The IUPAC name of 3-dibenzothiophen-4-yl-N-(4-naphtho[2,1-b][1]benzofuran-3-ylcyclohexa-2,4-dien-1-yl)-N-(4-phenylphenyl)aniline (CID 170135768) is 3-dibenzothiophen-4-yl-N-(4-naphtho[2,1-b][1]benzofuran-3-ylcyclohexa-2,4-dien-1-yl)-N-(4-phenylphenyl)aniline.
What is the SMILES notation for 3-dibenzothiophen-4-yl-N-(4-naphtho[2,1-b][1]benzofuran-3-ylcyclohexa-2,4-dien-1-yl)-N-(4-phenylphenyl)aniline?
The canonical SMILES for 3-dibenzothiophen-4-yl-N-(4-naphtho[2,1-b][1]benzofuran-3-ylcyclohexa-2,4-dien-1-yl)-N-(4-phenylphenyl)aniline is C1=CC(N(c2ccc(-c3ccccc3)cc2)c2cccc(-c3cccc4c3sc3ccccc34)c2)CC=C1c1ccc2c(ccc3oc4ccccc4c32)c1.
What is the InChIKey of 3-dibenzothiophen-4-yl-N-(4-naphtho[2,1-b][1]benzofuran-3-ylcyclohexa-2,4-dien-1-yl)-N-(4-phenylphenyl)aniline?
The InChIKey is JCMLFKSODSTUFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H35NOS/c1-2-10-34(11-3-1)35-20-26-40(27-21-35)53(42-13-8-12-38(33-42)44-16-9-17-46-45-14-5-7-19-50(45)55-52(44)46)41-28-22-36(23-29-41)37-24-30-43-39(32-37)25-31-49-51(43)47-15-4-6-18-48(47)54-49/h1-28,30-33,41H,29H2.
What are the key properties of 3-dibenzothiophen-4-yl-N-(4-naphtho[2,1-b][1]benzofuran-3-ylcyclohexa-2,4-dien-1-yl)-N-(4-phenylphenyl)aniline?
3-dibenzothiophen-4-yl-N-(4-naphtho[2,1-b][1]benzofuran-3-ylcyclohexa-2,4-dien-1-yl)-N-(4-phenylphenyl)aniline has a molecular weight of 721.93 g/mol, XLogP of 14.99, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dibenzothiophen-4-yl-N-(4-naphtho[2,1-b][1]benzofuran-3-ylcyclohexa-2,4-dien-1-yl)-N-(4-phenylphenyl)aniline is sourced from PubChem (CID 170135768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).