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

C52H49N3S3 — CID 155293128

IUPAC2-[[2,4,6-trimethyl-3,5-bis[[2-(naphthalen-2-ylmethylamino)phenyl]sulfanylmethyl]phenyl]methylsulfanyl]aniline
SMILESCc1c(CSc2ccccc2N)c(C)c(CSc2ccccc2NCc2ccc3ccccc3c2)c(C)c1CSc1ccccc1NCc1ccc2ccccc2c1
InChIInChI=1S/C52H49N3S3/c1-35-44(32-56-50-21-11-8-18-47(50)53)36(2)46(34-58-52-23-13-10-20-49(52)55-31-39-25-27-41-15-5-7-17-43(41)29-39)37(3)45(35)33-57-51-22-12-9-19-48(51)54-30-38-24-26-40-14-4-6-16-42(40)28-38/h4-29,54-55H,30-34,53H2,1-3H3
InChIKeyBTAQWILLMRLRTI-UHFFFAOYSA-N
MW812.19 g/mol
LogP14.60
Rot. Bonds15

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

2-[[2,4,6-trimethyl-3,5-bis[[2-(naphthalen-2-ylmethylamino)phenyl]sulfanylmethyl]phenyl]methylsulfanyl]aniline (PubChem CID 155293128) has the molecular formula C52H49N3S3 and a molecular weight of 812.19 g/mol. Its IUPAC name is 2-[[2,4,6-trimethyl-3,5-bis[[2-(naphthalen-2-ylmethylamino)phenyl]sulfanylmethyl]phenyl]methylsulfanyl]aniline.

Molecular Properties

Compound Name2-[[2,4,6-trimethyl-3,5-bis[[2-(naphthalen-2-ylmethylamino)phenyl]sulfanylmethyl]phenyl]methylsulfanyl]aniline
PubChem CID155293128
Molecular FormulaC52H49N3S3
Molecular Weight812.19 g/mol
Exact Mass811.31
IUPAC Name2-[[2,4,6-trimethyl-3,5-bis[[2-(naphthalen-2-ylmethylamino)phenyl]sulfanylmethyl]phenyl]methylsulfanyl]aniline
SMILESCc1c(CSc2ccccc2N)c(C)c(CSc2ccccc2NCc2ccc3ccccc3c2)c(C)c1CSc1ccccc1NCc1ccc2ccccc2c1
InChIInChI=1S/C52H49N3S3/c1-35-44(32-56-50-21-11-8-18-47(50)53)36(2)46(34-58-52-23-13-10-20-49(52)55-31-39-25-27-41-15-5-7-17-43(41)29-39)37(3)45(35)33-57-51-22-12-9-19-48(51)54-30-38-24-26-40-14-4-6-16-42(40)28-38/h4-29,54-55H,30-34,53H2,1-3H3
InChIKeyBTAQWILLMRLRTI-UHFFFAOYSA-N
XLogP14.60
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.19
LogP ≤ 514.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2,4,6-trimethyl-3,5-bis[[2-(naphthalen-2-ylmethylamino)phenyl]sulfanylmethyl]phenyl]methylsulfanyl]aniline?
The IUPAC name of 2-[[2,4,6-trimethyl-3,5-bis[[2-(naphthalen-2-ylmethylamino)phenyl]sulfanylmethyl]phenyl]methylsulfanyl]aniline (CID 155293128) is 2-[[2,4,6-trimethyl-3,5-bis[[2-(naphthalen-2-ylmethylamino)phenyl]sulfanylmethyl]phenyl]methylsulfanyl]aniline.
What is the SMILES notation for 2-[[2,4,6-trimethyl-3,5-bis[[2-(naphthalen-2-ylmethylamino)phenyl]sulfanylmethyl]phenyl]methylsulfanyl]aniline?
The canonical SMILES for 2-[[2,4,6-trimethyl-3,5-bis[[2-(naphthalen-2-ylmethylamino)phenyl]sulfanylmethyl]phenyl]methylsulfanyl]aniline is Cc1c(CSc2ccccc2N)c(C)c(CSc2ccccc2NCc2ccc3ccccc3c2)c(C)c1CSc1ccccc1NCc1ccc2ccccc2c1.
What is the InChIKey of 2-[[2,4,6-trimethyl-3,5-bis[[2-(naphthalen-2-ylmethylamino)phenyl]sulfanylmethyl]phenyl]methylsulfanyl]aniline?
The InChIKey is BTAQWILLMRLRTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H49N3S3/c1-35-44(32-56-50-21-11-8-18-47(50)53)36(2)46(34-58-52-23-13-10-20-49(52)55-31-39-25-27-41-15-5-7-17-43(41)29-39)37(3)45(35)33-57-51-22-12-9-19-48(51)54-30-38-24-26-40-14-4-6-16-42(40)28-38/h4-29,54-55H,30-34,53H2,1-3H3.
What are the key properties of 2-[[2,4,6-trimethyl-3,5-bis[[2-(naphthalen-2-ylmethylamino)phenyl]sulfanylmethyl]phenyl]methylsulfanyl]aniline?
2-[[2,4,6-trimethyl-3,5-bis[[2-(naphthalen-2-ylmethylamino)phenyl]sulfanylmethyl]phenyl]methylsulfanyl]aniline has a molecular weight of 812.19 g/mol, XLogP of 14.60, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,4,6-trimethyl-3,5-bis[[2-(naphthalen-2-ylmethylamino)phenyl]sulfanylmethyl]phenyl]methylsulfanyl]aniline is sourced from PubChem (CID 155293128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).