2-(2-chloro-6-methoxy-1-benzothiophen-3-yl)-6-(2-chloro-6-methyl-1-benzothiophen-3-yl)-4-phenylaniline;6-methoxy-20-methyl-13-phenyl-3,23-dithia-1-azaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2(10),4(9),5,7,11,13,15(25),16(24),17(22),18,20-undecaene

C60H40Cl2N2O2S4 — CID 167710660

IUPAC2-(2-chloro-6-methoxy-1-benzothiophen-3-yl)-6-(2-chloro-6-methyl-1-benzothiophen-3-yl)-4-phenylaniline;6-methoxy-20-methyl-13-phenyl-3,23-dithia-1-azaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2(10),4(9),5,7,11,13,15(25),16(24),17(22),18,20-undecaene
SMILESCOc1ccc2c(-c3cc(-c4ccccc4)cc(-c4c(Cl)sc5cc(C)ccc45)c3N)c(Cl)sc2c1.COc1ccc2c(c1)sc1c2c2cc(-c3ccccc3)cc3c4c5ccc(C)cc5sc4n1c32
InChIInChI=1S/C30H21Cl2NOS2.C30H19NOS2/c1-16-8-10-20-24(12-16)35-29(31)26(20)22-13-18(17-6-4-3-5-7-17)14-23(28(22)33)27-21-11-9-19(34-2)15-25(21)36-30(27)32;1-16-8-10-20-24(12-16)33-29-26(20)22-13-18(17-6-4-3-5-7-17)14-23-27-21-11-9-19(32-2)15-25(21)34-30(27)31(29)28(22)23/h3-15H,33H2,1-2H3;3-15H,1-2H3
InChIKeyZUEYLFLUVFSCSK-UHFFFAOYSA-N
MW1020.17 g/mol
LogP19.57
Rot. Bonds6

About 2-(2-chloro-6-methoxy-1-benzothiophen-3-yl)-6-(2-chloro-6-methyl-1-benzothiophen-3-yl)-4-phenylaniline;6-methoxy-20-methyl-13-phenyl-3,23-dithia-1-azaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2(10),4(9),5,7,11,13,15(25),16(24),17(22),18,20-undecaene

2-(2-chloro-6-methoxy-1-benzothiophen-3-yl)-6-(2-chloro-6-methyl-1-benzothiophen-3-yl)-4-phenylaniline;6-methoxy-20-methyl-13-phenyl-3,23-dithia-1-azaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2(10),4(9),5,7,11,13,15(25),16(24),17(22),18,20-undecaene (PubChem CID 167710660) has the molecular formula C60H40Cl2N2O2S4 and a molecular weight of 1020.17 g/mol. Its IUPAC name is 2-(2-chloro-6-methoxy-1-benzothiophen-3-yl)-6-(2-chloro-6-methyl-1-benzothiophen-3-yl)-4-phenylaniline;6-methoxy-20-methyl-13-phenyl-3,23-dithia-1-azaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2(10),4(9),5,7,11,13,15(25),16(24),17(22),18,20-undecaene.

Molecular Properties

Compound Name2-(2-chloro-6-methoxy-1-benzothiophen-3-yl)-6-(2-chloro-6-methyl-1-benzothiophen-3-yl)-4-phenylaniline;6-methoxy-20-methyl-13-phenyl-3,23-dithia-1-azaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2(10),4(9),5,7,11,13,15(25),16(24),17(22),18,20-undecaene
PubChem CID167710660
Molecular FormulaC60H40Cl2N2O2S4
Molecular Weight1020.17 g/mol
Exact Mass1018.13
IUPAC Name2-(2-chloro-6-methoxy-1-benzothiophen-3-yl)-6-(2-chloro-6-methyl-1-benzothiophen-3-yl)-4-phenylaniline;6-methoxy-20-methyl-13-phenyl-3,23-dithia-1-azaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2(10),4(9),5,7,11,13,15(25),16(24),17(22),18,20-undecaene
SMILESCOc1ccc2c(-c3cc(-c4ccccc4)cc(-c4c(Cl)sc5cc(C)ccc45)c3N)c(Cl)sc2c1.COc1ccc2c(c1)sc1c2c2cc(-c3ccccc3)cc3c4c5ccc(C)cc5sc4n1c32
InChIInChI=1S/C30H21Cl2NOS2.C30H19NOS2/c1-16-8-10-20-24(12-16)35-29(31)26(20)22-13-18(17-6-4-3-5-7-17)14-23(28(22)33)27-21-11-9-19(34-2)15-25(21)36-30(27)32;1-16-8-10-20-24(12-16)33-29-26(20)22-13-18(17-6-4-3-5-7-17)14-23-27-21-11-9-19(32-2)15-25(21)34-30(27)31(29)28(22)23/h3-15H,33H2,1-2H3;3-15H,1-2H3
InChIKeyZUEYLFLUVFSCSK-UHFFFAOYSA-N
XLogP19.57
TPSA48.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001020.17
LogP ≤ 519.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-(2-chloro-6-methoxy-1-benzothiophen-3-yl)-6-(2-chloro-6-methyl-1-benzothiophen-3-yl)-4-phenylaniline;6-methoxy-20-methyl-13-phenyl-3,23-dithia-1-azaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2(10),4(9),5,7,11,13,15(25),16(24),17(22),18,20-undecaene with MolForge

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Related Compounds

6,20-dimethoxy-13-phenyl-3,23-dithia-1-azaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2(10),4(9),5,7,11,13,15(25),16(24),17(22),18,20-undecaene
CID 167209692
2-(2-chloro-6-methoxy-1-benzothiophen-3-yl)-6-(2-chloro-6-methyl-1-benzothiophen-3-yl)aniline
CID 167581161
20-methoxy-6-methyl-9,23-dithia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.017,22]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),17(22),18,20-undecaene
CID 167615178
6-methoxy-2,3-diphenyl-1-benzothiophene
CID 13013583
7-chloro-3-methoxy-6-(7-methylnaphthalen-2-yl)-[1]benzothiolo[2,3-b]indole;1-deuteriopropan-2-one;methane;6-methoxy-21-methyl-3-thia-1-azaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2(10),4(9),5,7,11,13,15(26),16(25),17,19,21,23-dodecaene
CID 167604959
6,20-dimethoxy-13-phenyl-9,17-dioxa-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),18(23),19,21-undecaene
CID 167209764
2-chloro-3-(chloromethyl)-6-methoxy-1-benzothiophene
CID 130969587
3-methoxy-9-(4-methylphenyl)-10-phenylphenanthrene
CID 154708061
7-methoxy-2-(4-methylphenyl)thiochromen-4-one
CID 154713863
3-amino-6-methoxy-1-benzothiophene-2-carboxylic acid
CID 57099213
methane;1-methoxy-4-methylbenzene;1-methyl-4-phenylbenzene
CID 160612603
2-(4-methoxyphenyl)-3-(4-methylphenyl)-1-benzothiophene
CID 102299533

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-methoxy-1-benzothiophen-3-yl)-6-(2-chloro-6-methyl-1-benzothiophen-3-yl)-4-phenylaniline;6-methoxy-20-methyl-13-phenyl-3,23-dithia-1-azaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2(10),4(9),5,7,11,13,15(25),16(24),17(22),18,20-undecaene?
The IUPAC name of 2-(2-chloro-6-methoxy-1-benzothiophen-3-yl)-6-(2-chloro-6-methyl-1-benzothiophen-3-yl)-4-phenylaniline;6-methoxy-20-methyl-13-phenyl-3,23-dithia-1-azaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2(10),4(9),5,7,11,13,15(25),16(24),17(22),18,20-undecaene (CID 167710660) is 2-(2-chloro-6-methoxy-1-benzothiophen-3-yl)-6-(2-chloro-6-methyl-1-benzothiophen-3-yl)-4-phenylaniline;6-methoxy-20-methyl-13-phenyl-3,23-dithia-1-azaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2(10),4(9),5,7,11,13,15(25),16(24),17(22),18,20-undecaene.
What is the SMILES notation for 2-(2-chloro-6-methoxy-1-benzothiophen-3-yl)-6-(2-chloro-6-methyl-1-benzothiophen-3-yl)-4-phenylaniline;6-methoxy-20-methyl-13-phenyl-3,23-dithia-1-azaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2(10),4(9),5,7,11,13,15(25),16(24),17(22),18,20-undecaene?
The canonical SMILES for 2-(2-chloro-6-methoxy-1-benzothiophen-3-yl)-6-(2-chloro-6-methyl-1-benzothiophen-3-yl)-4-phenylaniline;6-methoxy-20-methyl-13-phenyl-3,23-dithia-1-azaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2(10),4(9),5,7,11,13,15(25),16(24),17(22),18,20-undecaene is COc1ccc2c(-c3cc(-c4ccccc4)cc(-c4c(Cl)sc5cc(C)ccc45)c3N)c(Cl)sc2c1.COc1ccc2c(c1)sc1c2c2cc(-c3ccccc3)cc3c4c5ccc(C)cc5sc4n1c32.
What is the InChIKey of 2-(2-chloro-6-methoxy-1-benzothiophen-3-yl)-6-(2-chloro-6-methyl-1-benzothiophen-3-yl)-4-phenylaniline;6-methoxy-20-methyl-13-phenyl-3,23-dithia-1-azaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2(10),4(9),5,7,11,13,15(25),16(24),17(22),18,20-undecaene?
The InChIKey is ZUEYLFLUVFSCSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21Cl2NOS2.C30H19NOS2/c1-16-8-10-20-24(12-16)35-29(31)26(20)22-13-18(17-6-4-3-5-7-17)14-23(28(22)33)27-21-11-9-19(34-2)15-25(21)36-30(27)32;1-16-8-10-20-24(12-16)33-29-26(20)22-13-18(17-6-4-3-5-7-17)14-23-27-21-11-9-19(32-2)15-25(21)34-30(27)31(29)28(22)23/h3-15H,33H2,1-2H3;3-15H,1-2H3.
What are the key properties of 2-(2-chloro-6-methoxy-1-benzothiophen-3-yl)-6-(2-chloro-6-methyl-1-benzothiophen-3-yl)-4-phenylaniline;6-methoxy-20-methyl-13-phenyl-3,23-dithia-1-azaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2(10),4(9),5,7,11,13,15(25),16(24),17(22),18,20-undecaene?
2-(2-chloro-6-methoxy-1-benzothiophen-3-yl)-6-(2-chloro-6-methyl-1-benzothiophen-3-yl)-4-phenylaniline;6-methoxy-20-methyl-13-phenyl-3,23-dithia-1-azaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2(10),4(9),5,7,11,13,15(25),16(24),17(22),18,20-undecaene has a molecular weight of 1020.17 g/mol, XLogP of 19.57, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-methoxy-1-benzothiophen-3-yl)-6-(2-chloro-6-methyl-1-benzothiophen-3-yl)-4-phenylaniline;6-methoxy-20-methyl-13-phenyl-3,23-dithia-1-azaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2(10),4(9),5,7,11,13,15(25),16(24),17(22),18,20-undecaene is sourced from PubChem (CID 167710660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).