4-methyl-N-(4-methylphenyl)-N-[4-(10'-methylspiro[1,3-dioxane-2,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene]-4'-yl)phenyl]aniline

C33H29NO2S2 — CID 118653087

IUPAC4-methyl-N-(4-methylphenyl)-N-[4-(10'-methylspiro[1,3-dioxane-2,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene]-4'-yl)phenyl]aniline
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc(-c3cc4c(s3)-c3sc(C)cc3C43OCCCO3)cc2)cc1
InChIInChI=1S/C33H29NO2S2/c1-21-5-11-25(12-6-21)34(26-13-7-22(2)8-14-26)27-15-9-24(10-16-27)30-20-29-32(38-30)31-28(19-23(3)37-31)33(29)35-17-4-18-36-33/h5-16,19-20H,4,17-18H2,1-3H3
InChIKeyOVMPPKZCLZALIG-UHFFFAOYSA-N
MW535.73 g/mol
LogP9.49
Rot. Bonds4

About 4-methyl-N-(4-methylphenyl)-N-[4-(10'-methylspiro[1,3-dioxane-2,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene]-4'-yl)phenyl]aniline

4-methyl-N-(4-methylphenyl)-N-[4-(10'-methylspiro[1,3-dioxane-2,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene]-4'-yl)phenyl]aniline (PubChem CID 118653087) has the molecular formula C33H29NO2S2 and a molecular weight of 535.73 g/mol. Its IUPAC name is 4-methyl-N-(4-methylphenyl)-N-[4-(10'-methylspiro[1,3-dioxane-2,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene]-4'-yl)phenyl]aniline.

Molecular Properties

Compound Name4-methyl-N-(4-methylphenyl)-N-[4-(10'-methylspiro[1,3-dioxane-2,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene]-4'-yl)phenyl]aniline
PubChem CID118653087
Molecular FormulaC33H29NO2S2
Molecular Weight535.73 g/mol
Exact Mass535.16
IUPAC Name4-methyl-N-(4-methylphenyl)-N-[4-(10'-methylspiro[1,3-dioxane-2,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene]-4'-yl)phenyl]aniline
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc(-c3cc4c(s3)-c3sc(C)cc3C43OCCCO3)cc2)cc1
InChIInChI=1S/C33H29NO2S2/c1-21-5-11-25(12-6-21)34(26-13-7-22(2)8-14-26)27-15-9-24(10-16-27)30-20-29-32(38-30)31-28(19-23(3)37-31)33(29)35-17-4-18-36-33/h5-16,19-20H,4,17-18H2,1-3H3
InChIKeyOVMPPKZCLZALIG-UHFFFAOYSA-N
XLogP9.49
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.73
LogP ≤ 59.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-N-[4-[5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]thiophen-2-yl]phenyl]-N-(4-methylphenyl)aniline
CID 18513254
4-[4-methoxy-5-[5-(3-methoxy-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-N,N-bis[4-[4-methoxy-5-[5-(3-methoxy-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]phenyl]aniline
CID 102299661
4-methyl-N-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]-N-(4-methylphenyl)aniline
CID 159454269
4-[5-methyl-2-[4-(N-phenylanilino)phenyl]thiophen-3-yl]-N,N-diphenylaniline
CID 130387303
(Z)-3-[7,7-dimethyl-10-[4-(N-(4-methylphenyl)anilino)phenyl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-isocyanoprop-2-enoic acid
CID 159600266
4-methyl-N-[4-[4-(4-methyl-N-[4-(5-phenylthiophen-2-yl)phenyl]anilino)phenyl]phenyl]-N-[4-(5-phenylthiophen-2-yl)phenyl]aniline;4-phenyl-N-[4-[4-(4-phenyl-N-[4-(5-phenylthiophen-2-yl)phenyl]anilino)phenyl]phenyl]-N-[4-(5-phenylthiophen-2-yl)phenyl]aniline;N-phenyl-N-[4-(5-phenylthiophen-2-yl)phenyl]-4-[4-(N-[4-(5-phenylthiophen-2-yl)phenyl]anilino)phenyl]aniline
CID 161438714
4-methyl-N-[4-[4-[4-[4-(N-(4-methylphenyl)anilino)phenyl]-N-[4-[4-(N-[4-(5-phenylthiophen-2-yl)phenyl]anilino)phenyl]phenyl]anilino]phenyl]phenyl]-N-phenylaniline
CID 88567826
ethane;1-N,1-N,4-N,4-N-tetrakis(4-methylphenyl)benzene-1,4-diamine
CID 145303596
3-[4,10-bis[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene]-1,1,1,5,5,5-hexafluoropentane-2,4-dione
CID 163734365
4-methyl-N-[4-[1-[4-(4-methyl-N-[4-(4-methylphenyl)phenyl]anilino)phenyl]cyclohexyl]phenyl]-N-[4-(4-methylphenyl)phenyl]aniline
CID 58312147
4-N-[4-(5-methylthiophen-2-yl)phenyl]-4-N-[4-[4-[4-(5-methylthiophen-2-yl)-N-[4-(N-phenylanilino)phenyl]anilino]phenyl]phenyl]-1-N,1-N-diphenylbenzene-1,4-diamine
CID 59469925
N-[4-(1-benzothiophen-2-yl)phenyl]-N-[4-[4-(N-[4-(1-benzothiophen-2-yl)phenyl]-4-methylanilino)phenyl]phenyl]-4-methylaniline;N-[4-(1-benzothiophen-2-yl)phenyl]-N-[4-[4-(N-[4-(1-benzothiophen-2-yl)phenyl]-4-phenylanilino)phenyl]phenyl]-4-phenylaniline;4-[4-(1-benzothiophen-2-yl)phenyl]-N-[4-[4-(N-[4-[4-(1-benzothiophen-2-yl)phenyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline
CID 158392817

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(4-methylphenyl)-N-[4-(10'-methylspiro[1,3-dioxane-2,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene]-4'-yl)phenyl]aniline?
The IUPAC name of 4-methyl-N-(4-methylphenyl)-N-[4-(10'-methylspiro[1,3-dioxane-2,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene]-4'-yl)phenyl]aniline (CID 118653087) is 4-methyl-N-(4-methylphenyl)-N-[4-(10'-methylspiro[1,3-dioxane-2,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene]-4'-yl)phenyl]aniline.
What is the SMILES notation for 4-methyl-N-(4-methylphenyl)-N-[4-(10'-methylspiro[1,3-dioxane-2,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene]-4'-yl)phenyl]aniline?
The canonical SMILES for 4-methyl-N-(4-methylphenyl)-N-[4-(10'-methylspiro[1,3-dioxane-2,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene]-4'-yl)phenyl]aniline is Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3cc4c(s3)-c3sc(C)cc3C43OCCCO3)cc2)cc1.
What is the InChIKey of 4-methyl-N-(4-methylphenyl)-N-[4-(10'-methylspiro[1,3-dioxane-2,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene]-4'-yl)phenyl]aniline?
The InChIKey is OVMPPKZCLZALIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29NO2S2/c1-21-5-11-25(12-6-21)34(26-13-7-22(2)8-14-26)27-15-9-24(10-16-27)30-20-29-32(38-30)31-28(19-23(3)37-31)33(29)35-17-4-18-36-33/h5-16,19-20H,4,17-18H2,1-3H3.
What are the key properties of 4-methyl-N-(4-methylphenyl)-N-[4-(10'-methylspiro[1,3-dioxane-2,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene]-4'-yl)phenyl]aniline?
4-methyl-N-(4-methylphenyl)-N-[4-(10'-methylspiro[1,3-dioxane-2,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene]-4'-yl)phenyl]aniline has a molecular weight of 535.73 g/mol, XLogP of 9.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(4-methylphenyl)-N-[4-(10'-methylspiro[1,3-dioxane-2,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene]-4'-yl)phenyl]aniline is sourced from PubChem (CID 118653087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).