4-[22-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-5,16-dithia-11,22-diazahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaen-11-yl]-N,N-bis(4-methoxyphenyl)aniline

C58H44N4O4S2 — CID 118968824

IUPAC4-[22-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-5,16-dithia-11,22-diazahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaen-11-yl]-N,N-bis(4-methoxyphenyl)aniline
SMILESCOc1ccc(N(c2ccc(OC)cc2)c2ccc(-n3c4cc5ccsc5cc4c4c3c3cc5sccc5cc3n4-c3ccc(N(c4ccc(OC)cc4)c4ccc(OC)cc4)cc3)cc2)cc1
InChIInChI=1S/C58H44N4O4S2/c1-63-47-21-13-41(14-22-47)59(42-15-23-48(64-2)24-16-42)39-5-9-45(10-6-39)61-53-33-37-29-31-67-55(37)35-51(53)58-57(61)52-36-56-38(30-32-68-56)34-54(52)62(58)46-11-7-40(8-12-46)60(43-17-25-49(65-3)26-18-43)44-19-27-50(66-4)28-20-44/h5-36H,1-4H3
InChIKeySJQUVPSMCLEANN-UHFFFAOYSA-N
MW925.15 g/mol
LogP16.13
Rot. Bonds12

About 4-[22-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-5,16-dithia-11,22-diazahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaen-11-yl]-N,N-bis(4-methoxyphenyl)aniline

4-[22-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-5,16-dithia-11,22-diazahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaen-11-yl]-N,N-bis(4-methoxyphenyl)aniline (PubChem CID 118968824) has the molecular formula C58H44N4O4S2 and a molecular weight of 925.15 g/mol. Its IUPAC name is 4-[22-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-5,16-dithia-11,22-diazahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaen-11-yl]-N,N-bis(4-methoxyphenyl)aniline.

Molecular Properties

Compound Name4-[22-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-5,16-dithia-11,22-diazahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaen-11-yl]-N,N-bis(4-methoxyphenyl)aniline
PubChem CID118968824
Molecular FormulaC58H44N4O4S2
Molecular Weight925.15 g/mol
Exact Mass924.28
IUPAC Name4-[22-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-5,16-dithia-11,22-diazahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaen-11-yl]-N,N-bis(4-methoxyphenyl)aniline
SMILESCOc1ccc(N(c2ccc(OC)cc2)c2ccc(-n3c4cc5ccsc5cc4c4c3c3cc5sccc5cc3n4-c3ccc(N(c4ccc(OC)cc4)c4ccc(OC)cc4)cc3)cc2)cc1
InChIInChI=1S/C58H44N4O4S2/c1-63-47-21-13-41(14-22-47)59(42-15-23-48(64-2)24-16-42)39-5-9-45(10-6-39)61-53-33-37-29-31-67-55(37)35-51(53)58-57(61)52-36-56-38(30-32-68-56)34-54(52)62(58)46-11-7-40(8-12-46)60(43-17-25-49(65-3)26-18-43)44-19-27-50(66-4)28-20-44/h5-36H,1-4H3
InChIKeySJQUVPSMCLEANN-UHFFFAOYSA-N
XLogP16.13
TPSA53.26 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500925.15
LogP ≤ 516.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 4-[22-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-5,16-dithia-11,22-diazahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaen-11-yl]-N,N-bis(4-methoxyphenyl)aniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[22-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-5,16-dithia-11,22-diazahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaen-11-yl]-N,N-bis(4-methoxyphenyl)aniline?
The IUPAC name of 4-[22-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-5,16-dithia-11,22-diazahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaen-11-yl]-N,N-bis(4-methoxyphenyl)aniline (CID 118968824) is 4-[22-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-5,16-dithia-11,22-diazahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaen-11-yl]-N,N-bis(4-methoxyphenyl)aniline.
What is the SMILES notation for 4-[22-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-5,16-dithia-11,22-diazahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaen-11-yl]-N,N-bis(4-methoxyphenyl)aniline?
The canonical SMILES for 4-[22-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-5,16-dithia-11,22-diazahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaen-11-yl]-N,N-bis(4-methoxyphenyl)aniline is COc1ccc(N(c2ccc(OC)cc2)c2ccc(-n3c4cc5ccsc5cc4c4c3c3cc5sccc5cc3n4-c3ccc(N(c4ccc(OC)cc4)c4ccc(OC)cc4)cc3)cc2)cc1.
What is the InChIKey of 4-[22-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-5,16-dithia-11,22-diazahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaen-11-yl]-N,N-bis(4-methoxyphenyl)aniline?
The InChIKey is SJQUVPSMCLEANN-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H44N4O4S2/c1-63-47-21-13-41(14-22-47)59(42-15-23-48(64-2)24-16-42)39-5-9-45(10-6-39)61-53-33-37-29-31-67-55(37)35-51(53)58-57(61)52-36-56-38(30-32-68-56)34-54(52)62(58)46-11-7-40(8-12-46)60(43-17-25-49(65-3)26-18-43)44-19-27-50(66-4)28-20-44/h5-36H,1-4H3.
What are the key properties of 4-[22-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-5,16-dithia-11,22-diazahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaen-11-yl]-N,N-bis(4-methoxyphenyl)aniline?
4-[22-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-5,16-dithia-11,22-diazahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaen-11-yl]-N,N-bis(4-methoxyphenyl)aniline has a molecular weight of 925.15 g/mol, XLogP of 16.13, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[22-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-5,16-dithia-11,22-diazahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaen-11-yl]-N,N-bis(4-methoxyphenyl)aniline is sourced from PubChem (CID 118968824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).