3-N-dibenzothiophen-3-yl-3-N,6-N,6-N-triphenyldibenzofuran-3,6-diamine

C42H28N2OS — CID 146574170

IUPAC3-N-dibenzothiophen-3-yl-3-N,6-N,6-N-triphenyldibenzofuran-3,6-diamine
SMILESc1ccc(N(c2ccc3c(c2)oc2c(N(c4ccccc4)c4ccccc4)cccc23)c2ccc3c(c2)sc2ccccc23)cc1
InChIInChI=1S/C42H28N2OS/c1-4-13-29(14-5-1)43(33-24-26-36-35-19-10-11-22-40(35)46-41(36)28-33)32-23-25-34-37-20-12-21-38(42(37)45-39(34)27-32)44(30-15-6-2-7-16-30)31-17-8-3-9-18-31/h1-28H
InChIKeyWYUBWPKBOGFSOE-UHFFFAOYSA-N
MW608.77 g/mol
LogP12.89
Rot. Bonds6

About 3-N-dibenzothiophen-3-yl-3-N,6-N,6-N-triphenyldibenzofuran-3,6-diamine

3-N-dibenzothiophen-3-yl-3-N,6-N,6-N-triphenyldibenzofuran-3,6-diamine (PubChem CID 146574170) has the molecular formula C42H28N2OS and a molecular weight of 608.77 g/mol. Its IUPAC name is 3-N-dibenzothiophen-3-yl-3-N,6-N,6-N-triphenyldibenzofuran-3,6-diamine.

Molecular Properties

Compound Name3-N-dibenzothiophen-3-yl-3-N,6-N,6-N-triphenyldibenzofuran-3,6-diamine
PubChem CID146574170
Molecular FormulaC42H28N2OS
Molecular Weight608.77 g/mol
Exact Mass608.19
IUPAC Name3-N-dibenzothiophen-3-yl-3-N,6-N,6-N-triphenyldibenzofuran-3,6-diamine
SMILESc1ccc(N(c2ccc3c(c2)oc2c(N(c4ccccc4)c4ccccc4)cccc23)c2ccc3c(c2)sc2ccccc23)cc1
InChIInChI=1S/C42H28N2OS/c1-4-13-29(14-5-1)43(33-24-26-36-35-19-10-11-22-40(35)46-41(36)28-33)32-23-25-34-37-20-12-21-38(42(37)45-39(34)27-32)44(30-15-6-2-7-16-30)31-17-8-3-9-18-31/h1-28H
InChIKeyWYUBWPKBOGFSOE-UHFFFAOYSA-N
XLogP12.89
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.77
LogP ≤ 512.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-N-dibenzothiophen-3-yl-3-N,6-N-diphenyl-6-N-(2-phenylphenyl)dibenzofuran-3,6-diamine
CID 146574174
N-dibenzothiophen-3-yl-N-[3-(4-phenylphenyl)phenyl]dibenzofuran-4-amine
CID 163957586
3-N-(2-chlorodibenzothiophen-4-yl)-3-N,6-N,6-N-triphenyldibenzofuran-3,6-diamine
CID 146550536
6-N,18-N-di(dibenzofuran-4-yl)-6-N,18-N-diphenyl-3,15-dioxahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene-6,18-diamine
CID 162475564
7-N-dibenzothiophen-3-yl-3-N,3-N-diphenyl-7-N-(4-phenylphenyl)dibenzofuran-3,7-diamine
CID 146573933
1-N-dibenzothiophen-3-yl-1-N,8-N,8-N-triphenyldibenzofuran-1,8-diamine
CID 146573630
4-N,6-N-diphenyl-4-N-[8-(N-phenylanilino)dibenzofuran-2-yl]-6-N-[8-(N-phenylanilino)dibenzothiophen-2-yl]dibenzofuran-4,6-diamine
CID 145264520
N-dibenzothiophen-3-yl-N-phenyl-3,15-dioxahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20,23-undecaen-6-amine;6-N,18-N-di(dibenzofuran-4-yl)-6-N,18-N,12,24-tetraphenyl-3,15-dioxahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4(9),5,7,10,12,14(22),16(21),17,19,23-undecaene-6,18-diamine;6-N,18-N-di(dibenzothiophen-2-yl)-6-N,18-N-dinaphthalen-2-yl-3,15-dioxahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene-6,18-diamine;6-N,18-N-di(dibenzothiophen-3-yl)-6-N,18-N-diphenyl-3,15-dioxahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene-6,18-diamine
CID 163578656
N-dibenzothiophen-3-yl-N-[3-(8-phenylnaphthalen-1-yl)phenyl]dibenzofuran-4-amine
CID 140943740
5-N-dibenzofuran-3-yl-18-N-dibenzofuran-4-yl-5-N,18-N-bis(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine;5-N-dibenzofuran-3-yl-18-N-dibenzofuran-4-yl-5-N-phenyl-18-N-(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine;18-N-dibenzofuran-4-yl-5-N-dibenzothiophen-2-yl-5-N,18-N-bis(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine
CID 158660183
7-N-naphtho[1,2-b][1]benzothiol-4-yl-2-N,2-N,7-N-triphenyldibenzofuran-2,7-diamine
CID 170410120
6-N,18-N-di(dibenzofuran-4-yl)-6-N,18-N-diphenyl-9,21-dioxahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaene-6,18-diamine;6-N,18-N-di(dibenzothiophen-2-yl)-6-N,18-N-diphenyl-9,21-dioxahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaene-6,18-diamine;6-N,18-N-diphenyl-6-N,18-N-bis(9-phenylcarbazol-2-yl)-9,21-dioxahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaene-6,18-diamine
CID 163713073

Frequently Asked Questions

What is the IUPAC name of 3-N-dibenzothiophen-3-yl-3-N,6-N,6-N-triphenyldibenzofuran-3,6-diamine?
The IUPAC name of 3-N-dibenzothiophen-3-yl-3-N,6-N,6-N-triphenyldibenzofuran-3,6-diamine (CID 146574170) is 3-N-dibenzothiophen-3-yl-3-N,6-N,6-N-triphenyldibenzofuran-3,6-diamine.
What is the SMILES notation for 3-N-dibenzothiophen-3-yl-3-N,6-N,6-N-triphenyldibenzofuran-3,6-diamine?
The canonical SMILES for 3-N-dibenzothiophen-3-yl-3-N,6-N,6-N-triphenyldibenzofuran-3,6-diamine is c1ccc(N(c2ccc3c(c2)oc2c(N(c4ccccc4)c4ccccc4)cccc23)c2ccc3c(c2)sc2ccccc23)cc1.
What is the InChIKey of 3-N-dibenzothiophen-3-yl-3-N,6-N,6-N-triphenyldibenzofuran-3,6-diamine?
The InChIKey is WYUBWPKBOGFSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28N2OS/c1-4-13-29(14-5-1)43(33-24-26-36-35-19-10-11-22-40(35)46-41(36)28-33)32-23-25-34-37-20-12-21-38(42(37)45-39(34)27-32)44(30-15-6-2-7-16-30)31-17-8-3-9-18-31/h1-28H.
What are the key properties of 3-N-dibenzothiophen-3-yl-3-N,6-N,6-N-triphenyldibenzofuran-3,6-diamine?
3-N-dibenzothiophen-3-yl-3-N,6-N,6-N-triphenyldibenzofuran-3,6-diamine has a molecular weight of 608.77 g/mol, XLogP of 12.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-dibenzothiophen-3-yl-3-N,6-N,6-N-triphenyldibenzofuran-3,6-diamine is sourced from PubChem (CID 146574170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).