3-N-(2-chlorodibenzothiophen-4-yl)-3-N,6-N,6-N-triphenyldibenzofuran-3,6-diamine

C42H27ClN2OS — CID 146550536

IUPAC3-N-(2-chlorodibenzothiophen-4-yl)-3-N,6-N,6-N-triphenyldibenzofuran-3,6-diamine
SMILESClc1cc(N(c2ccccc2)c2ccc3c(c2)oc2c(N(c4ccccc4)c4ccccc4)cccc23)c2sc3ccccc3c2c1
InChIInChI=1S/C42H27ClN2OS/c43-28-25-36-34-19-10-11-22-40(34)47-42(36)38(26-28)45(31-17-8-3-9-18-31)32-23-24-33-35-20-12-21-37(41(35)46-39(33)27-32)44(29-13-4-1-5-14-29)30-15-6-2-7-16-30/h1-27H
InChIKeyYKJKJXDLKVDCSF-UHFFFAOYSA-N
MW643.21 g/mol
LogP13.55
Rot. Bonds6

About 3-N-(2-chlorodibenzothiophen-4-yl)-3-N,6-N,6-N-triphenyldibenzofuran-3,6-diamine

3-N-(2-chlorodibenzothiophen-4-yl)-3-N,6-N,6-N-triphenyldibenzofuran-3,6-diamine (PubChem CID 146550536) has the molecular formula C42H27ClN2OS and a molecular weight of 643.21 g/mol. Its IUPAC name is 3-N-(2-chlorodibenzothiophen-4-yl)-3-N,6-N,6-N-triphenyldibenzofuran-3,6-diamine.

Molecular Properties

Compound Name3-N-(2-chlorodibenzothiophen-4-yl)-3-N,6-N,6-N-triphenyldibenzofuran-3,6-diamine
PubChem CID146550536
Molecular FormulaC42H27ClN2OS
Molecular Weight643.21 g/mol
Exact Mass642.15
IUPAC Name3-N-(2-chlorodibenzothiophen-4-yl)-3-N,6-N,6-N-triphenyldibenzofuran-3,6-diamine
SMILESClc1cc(N(c2ccccc2)c2ccc3c(c2)oc2c(N(c4ccccc4)c4ccccc4)cccc23)c2sc3ccccc3c2c1
InChIInChI=1S/C42H27ClN2OS/c43-28-25-36-34-19-10-11-22-40(34)47-42(36)38(26-28)45(31-17-8-3-9-18-31)32-23-24-33-35-20-12-21-37(41(35)46-39(33)27-32)44(29-13-4-1-5-14-29)30-15-6-2-7-16-30/h1-27H
InChIKeyYKJKJXDLKVDCSF-UHFFFAOYSA-N
XLogP13.55
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.21
LogP ≤ 513.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-N-(2-chlorodibenzothiophen-4-yl)-3-N,6-N,6-N-triphenyldibenzofuran-3,6-diamine with MolForge

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Related Compounds

3-N-dibenzothiophen-3-yl-3-N,6-N,6-N-triphenyldibenzofuran-3,6-diamine
CID 146574170
3-N-dibenzothiophen-3-yl-3-N,6-N-diphenyl-6-N-(2-phenylphenyl)dibenzofuran-3,6-diamine
CID 146574174
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
N-dibenzofuran-4-yl-N-dibenzothiophen-4-yl-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine;N,N-di(dibenzofuran-3-yl)-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine;N,N-di(dibenzofuran-4-yl)-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine
CID 164997940
N-dibenzothiophen-4-yl-N-[4-(2-phenylphenyl)phenyl]dibenzofuran-4-amine
CID 163662266
N-dibenzothiophen-4-yl-N-phenyl-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-amine
CID 146494386
N-(4-phenylphenyl)-N-(28-thiaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.027,35.029,34]heptatriaconta-1(26),2(7),3,5,8,10,12,14,16,18,20,22,24,27(35),29,31,33,36-octadecaen-4-yl)dibenzofuran-4-amine
CID 130464753
7-N-dibenzofuran-4-yl-7-N,19-N,19-N-tri(dibenzothiophen-4-yl)-10,16-dioxahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4(9),5,7,12,14,17(22),18,20,23-undecaene-7,19-diamine
CID 164799654
7-N,17-N-di(dibenzothiophen-4-yl)-7-N,17-N-diphenyl-10,14-dioxa-12-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene-7,17-diamine
CID 163985354
7-N-naphtho[1,2-b][1]benzothiol-4-yl-2-N,2-N,7-N-triphenyldibenzofuran-2,7-diamine
CID 170410120
N-(4-dibenzofuran-4-ylphenyl)-N-(3-dibenzothiophen-4-ylphenyl)-3-phenyl-2-(2-phenylphenyl)aniline
CID 168788439
N-(3-chlorophenyl)-N-phenyldibenzothiophen-4-amine
CID 134198312

Frequently Asked Questions

What is the IUPAC name of 3-N-(2-chlorodibenzothiophen-4-yl)-3-N,6-N,6-N-triphenyldibenzofuran-3,6-diamine?
The IUPAC name of 3-N-(2-chlorodibenzothiophen-4-yl)-3-N,6-N,6-N-triphenyldibenzofuran-3,6-diamine (CID 146550536) is 3-N-(2-chlorodibenzothiophen-4-yl)-3-N,6-N,6-N-triphenyldibenzofuran-3,6-diamine.
What is the SMILES notation for 3-N-(2-chlorodibenzothiophen-4-yl)-3-N,6-N,6-N-triphenyldibenzofuran-3,6-diamine?
The canonical SMILES for 3-N-(2-chlorodibenzothiophen-4-yl)-3-N,6-N,6-N-triphenyldibenzofuran-3,6-diamine is Clc1cc(N(c2ccccc2)c2ccc3c(c2)oc2c(N(c4ccccc4)c4ccccc4)cccc23)c2sc3ccccc3c2c1.
What is the InChIKey of 3-N-(2-chlorodibenzothiophen-4-yl)-3-N,6-N,6-N-triphenyldibenzofuran-3,6-diamine?
The InChIKey is YKJKJXDLKVDCSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27ClN2OS/c43-28-25-36-34-19-10-11-22-40(34)47-42(36)38(26-28)45(31-17-8-3-9-18-31)32-23-24-33-35-20-12-21-37(41(35)46-39(33)27-32)44(29-13-4-1-5-14-29)30-15-6-2-7-16-30/h1-27H.
What are the key properties of 3-N-(2-chlorodibenzothiophen-4-yl)-3-N,6-N,6-N-triphenyldibenzofuran-3,6-diamine?
3-N-(2-chlorodibenzothiophen-4-yl)-3-N,6-N,6-N-triphenyldibenzofuran-3,6-diamine has a molecular weight of 643.21 g/mol, XLogP of 13.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2-chlorodibenzothiophen-4-yl)-3-N,6-N,6-N-triphenyldibenzofuran-3,6-diamine is sourced from PubChem (CID 146550536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).