3-N-dibenzofuran-4-yl-1-N-dibenzothiophen-3-yl-1-N-phenyl-3-N-[8-(9-phenylcarbazol-2-yl)dibenzofuran-2-yl]benzene-1,3-diamine

C66H41N3O2S — CID 149109551

IUPAC3-N-dibenzofuran-4-yl-1-N-dibenzothiophen-3-yl-1-N-phenyl-3-N-[8-(9-phenylcarbazol-2-yl)dibenzofuran-2-yl]benzene-1,3-diamine

SMILESc1ccc(N(c2cccc(N(c3ccc4oc5ccc(-c6ccc7c8ccccc8n(-c8ccccc8)c7c6)cc5c4c3)c3cccc4c3oc3ccccc34)c2)c2ccc3c(c2)sc2ccccc23)cc1

InChIInChI=1S/C66H41N3O2S/c1-3-15-44(16-4-1)67(49-31-34-54-53-23-9-12-28-64(53)72-65(54)41-49)46-19-13-20-47(39-46)68(59-26-14-24-55-52-22-8-11-27-61(52)71-66(55)59)48-32-36-63-57(40-48)56-37-42(30-35-62(56)70-63)43-29-33-51-50-21-7-10-25-58(50)69(60(51)38-43)45-17-5-2-6-18-45/h1-41H

InChIKeyQWNBPZMYZPIGBW-UHFFFAOYSA-N

MW940.14 g/mol

LogP19.56

Rot. Bonds8

About 3-N-dibenzofuran-4-yl-1-N-dibenzothiophen-3-yl-1-N-phenyl-3-N-[8-(9-phenylcarbazol-2-yl)dibenzofuran-2-yl]benzene-1,3-diamine

3-N-dibenzofuran-4-yl-1-N-dibenzothiophen-3-yl-1-N-phenyl-3-N-[8-(9-phenylcarbazol-2-yl)dibenzofuran-2-yl]benzene-1,3-diamine (PubChem CID 149109551) has the molecular formula C66H41N3O2S and a molecular weight of 940.14 g/mol. Its IUPAC name is 3-N-dibenzofuran-4-yl-1-N-dibenzothiophen-3-yl-1-N-phenyl-3-N-[8-(9-phenylcarbazol-2-yl)dibenzofuran-2-yl]benzene-1,3-diamine.

Molecular Properties

Compound Name	3-N-dibenzofuran-4-yl-1-N-dibenzothiophen-3-yl-1-N-phenyl-3-N-[8-(9-phenylcarbazol-2-yl)dibenzofuran-2-yl]benzene-1,3-diamine
PubChem CID	149109551
Molecular Formula	C66H41N3O2S
Molecular Weight	940.14 g/mol
Exact Mass	939.29
IUPAC Name	3-N-dibenzofuran-4-yl-1-N-dibenzothiophen-3-yl-1-N-phenyl-3-N-[8-(9-phenylcarbazol-2-yl)dibenzofuran-2-yl]benzene-1,3-diamine
SMILES	c1ccc(N(c2cccc(N(c3ccc4oc5ccc(-c6ccc7c8ccccc8n(-c8ccccc8)c7c6)cc5c4c3)c3cccc4c3oc3ccccc34)c2)c2ccc3c(c2)sc2ccccc23)cc1
InChI	InChI=1S/C66H41N3O2S/c1-3-15-44(16-4-1)67(49-31-34-54-53-23-9-12-28-64(53)72-65(54)41-49)46-19-13-20-47(39-46)68(59-26-14-24-55-52-22-8-11-27-61(52)71-66(55)59)48-32-36-63-57(40-48)56-37-42(30-35-62(56)70-63)43-29-33-51-50-21-7-10-25-58(50)69(60(51)38-43)45-17-5-2-6-18-45/h1-41H
InChIKey	QWNBPZMYZPIGBW-UHFFFAOYSA-N
XLogP	19.56
TPSA	37.69 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	8
Heavy Atoms	72
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	940.14
LogP ≤ 5	19.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-N-dibenzofuran-4-yl-1-N-dibenzothiophen-3-yl-1-N-phenyl-3-N-[8-(9-phenylcarbazol-2-yl)dibenzofuran-2-yl]benzene-1,3-diamine?

The IUPAC name of 3-N-dibenzofuran-4-yl-1-N-dibenzothiophen-3-yl-1-N-phenyl-3-N-[8-(9-phenylcarbazol-2-yl)dibenzofuran-2-yl]benzene-1,3-diamine (CID 149109551) is 3-N-dibenzofuran-4-yl-1-N-dibenzothiophen-3-yl-1-N-phenyl-3-N-[8-(9-phenylcarbazol-2-yl)dibenzofuran-2-yl]benzene-1,3-diamine.

What is the SMILES notation for 3-N-dibenzofuran-4-yl-1-N-dibenzothiophen-3-yl-1-N-phenyl-3-N-[8-(9-phenylcarbazol-2-yl)dibenzofuran-2-yl]benzene-1,3-diamine?

The canonical SMILES for 3-N-dibenzofuran-4-yl-1-N-dibenzothiophen-3-yl-1-N-phenyl-3-N-[8-(9-phenylcarbazol-2-yl)dibenzofuran-2-yl]benzene-1,3-diamine is c1ccc(N(c2cccc(N(c3ccc4oc5ccc(-c6ccc7c8ccccc8n(-c8ccccc8)c7c6)cc5c4c3)c3cccc4c3oc3ccccc34)c2)c2ccc3c(c2)sc2ccccc23)cc1.

What is the InChIKey of 3-N-dibenzofuran-4-yl-1-N-dibenzothiophen-3-yl-1-N-phenyl-3-N-[8-(9-phenylcarbazol-2-yl)dibenzofuran-2-yl]benzene-1,3-diamine?

The InChIKey is QWNBPZMYZPIGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H41N3O2S/c1-3-15-44(16-4-1)67(49-31-34-54-53-23-9-12-28-64(53)72-65(54)41-49)46-19-13-20-47(39-46)68(59-26-14-24-55-52-22-8-11-27-61(52)71-66(55)59)48-32-36-63-57(40-48)56-37-42(30-35-62(56)70-63)43-29-33-51-50-21-7-10-25-58(50)69(60(51)38-43)45-17-5-2-6-18-45/h1-41H.

What are the key properties of 3-N-dibenzofuran-4-yl-1-N-dibenzothiophen-3-yl-1-N-phenyl-3-N-[8-(9-phenylcarbazol-2-yl)dibenzofuran-2-yl]benzene-1,3-diamine?

3-N-dibenzofuran-4-yl-1-N-dibenzothiophen-3-yl-1-N-phenyl-3-N-[8-(9-phenylcarbazol-2-yl)dibenzofuran-2-yl]benzene-1,3-diamine has a molecular weight of 940.14 g/mol, XLogP of 19.56, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-dibenzofuran-4-yl-1-N-dibenzothiophen-3-yl-1-N-phenyl-3-N-[8-(9-phenylcarbazol-2-yl)dibenzofuran-2-yl]benzene-1,3-diamine is sourced from PubChem (CID 149109551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).