N-(naphthalen-2-ylmethyl)-2-[[2,4,6-trimethyl-3,5-bis[[2-(naphthalen-2-ylmethylamino)phenyl]sulfanylmethyl]phenyl]methylsulfanyl]aniline

C63H57N3S3 — CID 155293131

IUPACN-(naphthalen-2-ylmethyl)-2-[[2,4,6-trimethyl-3,5-bis[[2-(naphthalen-2-ylmethylamino)phenyl]sulfanylmethyl]phenyl]methylsulfanyl]aniline
SMILESCc1c(CSc2ccccc2NCc2ccc3ccccc3c2)c(C)c(CSc2ccccc2NCc2ccc3ccccc3c2)c(C)c1CSc1ccccc1NCc1ccc2ccccc2c1
InChIInChI=1S/C63H57N3S3/c1-43-55(40-67-61-25-13-10-22-58(61)64-37-46-28-31-49-16-4-7-19-52(49)34-46)44(2)57(42-69-63-27-15-12-24-60(63)66-39-48-30-33-51-18-6-9-21-54(51)36-48)45(3)56(43)41-68-62-26-14-11-23-59(62)65-38-47-29-32-50-17-5-8-20-53(50)35-47/h4-36,64-66H,37-42H2,1-3H3
InChIKeyLIXJXSXJHBMRHB-UHFFFAOYSA-N
MW952.37 g/mol
LogP17.78
Rot. Bonds18

About N-(naphthalen-2-ylmethyl)-2-[[2,4,6-trimethyl-3,5-bis[[2-(naphthalen-2-ylmethylamino)phenyl]sulfanylmethyl]phenyl]methylsulfanyl]aniline

N-(naphthalen-2-ylmethyl)-2-[[2,4,6-trimethyl-3,5-bis[[2-(naphthalen-2-ylmethylamino)phenyl]sulfanylmethyl]phenyl]methylsulfanyl]aniline (PubChem CID 155293131) has the molecular formula C63H57N3S3 and a molecular weight of 952.37 g/mol. Its IUPAC name is N-(naphthalen-2-ylmethyl)-2-[[2,4,6-trimethyl-3,5-bis[[2-(naphthalen-2-ylmethylamino)phenyl]sulfanylmethyl]phenyl]methylsulfanyl]aniline.

Molecular Properties

Compound NameN-(naphthalen-2-ylmethyl)-2-[[2,4,6-trimethyl-3,5-bis[[2-(naphthalen-2-ylmethylamino)phenyl]sulfanylmethyl]phenyl]methylsulfanyl]aniline
PubChem CID155293131
Molecular FormulaC63H57N3S3
Molecular Weight952.37 g/mol
Exact Mass951.37
IUPAC NameN-(naphthalen-2-ylmethyl)-2-[[2,4,6-trimethyl-3,5-bis[[2-(naphthalen-2-ylmethylamino)phenyl]sulfanylmethyl]phenyl]methylsulfanyl]aniline
SMILESCc1c(CSc2ccccc2NCc2ccc3ccccc3c2)c(C)c(CSc2ccccc2NCc2ccc3ccccc3c2)c(C)c1CSc1ccccc1NCc1ccc2ccccc2c1
InChIInChI=1S/C63H57N3S3/c1-43-55(40-67-61-25-13-10-22-58(61)64-37-46-28-31-49-16-4-7-19-52(49)34-46)44(2)57(42-69-63-27-15-12-24-60(63)66-39-48-30-33-51-18-6-9-21-54(51)36-48)45(3)56(43)41-68-62-26-14-11-23-59(62)65-38-47-29-32-50-17-5-8-20-53(50)35-47/h4-36,64-66H,37-42H2,1-3H3
InChIKeyLIXJXSXJHBMRHB-UHFFFAOYSA-N
XLogP17.78
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500952.37
LogP ≤ 517.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(naphthalen-2-ylmethyl)-2-[[2,4,6-trimethyl-3,5-bis[[2-(naphthalen-2-ylmethylamino)phenyl]sulfanylmethyl]phenyl]methylsulfanyl]aniline?
The IUPAC name of N-(naphthalen-2-ylmethyl)-2-[[2,4,6-trimethyl-3,5-bis[[2-(naphthalen-2-ylmethylamino)phenyl]sulfanylmethyl]phenyl]methylsulfanyl]aniline (CID 155293131) is N-(naphthalen-2-ylmethyl)-2-[[2,4,6-trimethyl-3,5-bis[[2-(naphthalen-2-ylmethylamino)phenyl]sulfanylmethyl]phenyl]methylsulfanyl]aniline.
What is the SMILES notation for N-(naphthalen-2-ylmethyl)-2-[[2,4,6-trimethyl-3,5-bis[[2-(naphthalen-2-ylmethylamino)phenyl]sulfanylmethyl]phenyl]methylsulfanyl]aniline?
The canonical SMILES for N-(naphthalen-2-ylmethyl)-2-[[2,4,6-trimethyl-3,5-bis[[2-(naphthalen-2-ylmethylamino)phenyl]sulfanylmethyl]phenyl]methylsulfanyl]aniline is Cc1c(CSc2ccccc2NCc2ccc3ccccc3c2)c(C)c(CSc2ccccc2NCc2ccc3ccccc3c2)c(C)c1CSc1ccccc1NCc1ccc2ccccc2c1.
What is the InChIKey of N-(naphthalen-2-ylmethyl)-2-[[2,4,6-trimethyl-3,5-bis[[2-(naphthalen-2-ylmethylamino)phenyl]sulfanylmethyl]phenyl]methylsulfanyl]aniline?
The InChIKey is LIXJXSXJHBMRHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H57N3S3/c1-43-55(40-67-61-25-13-10-22-58(61)64-37-46-28-31-49-16-4-7-19-52(49)34-46)44(2)57(42-69-63-27-15-12-24-60(63)66-39-48-30-33-51-18-6-9-21-54(51)36-48)45(3)56(43)41-68-62-26-14-11-23-59(62)65-38-47-29-32-50-17-5-8-20-53(50)35-47/h4-36,64-66H,37-42H2,1-3H3.
What are the key properties of N-(naphthalen-2-ylmethyl)-2-[[2,4,6-trimethyl-3,5-bis[[2-(naphthalen-2-ylmethylamino)phenyl]sulfanylmethyl]phenyl]methylsulfanyl]aniline?
N-(naphthalen-2-ylmethyl)-2-[[2,4,6-trimethyl-3,5-bis[[2-(naphthalen-2-ylmethylamino)phenyl]sulfanylmethyl]phenyl]methylsulfanyl]aniline has a molecular weight of 952.37 g/mol, XLogP of 17.78, 18 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(naphthalen-2-ylmethyl)-2-[[2,4,6-trimethyl-3,5-bis[[2-(naphthalen-2-ylmethylamino)phenyl]sulfanylmethyl]phenyl]methylsulfanyl]aniline is sourced from PubChem (CID 155293131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).