N-(anthracen-9-ylmethyl)-2-[[3-[[2-(anthracen-9-ylmethylamino)phenyl]sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]aniline

C53H46N2S2 — CID 155293126

IUPACN-(anthracen-9-ylmethyl)-2-[[3-[[2-(anthracen-9-ylmethylamino)phenyl]sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]aniline
SMILESCc1cc(C)c(CSc2ccccc2NCc2c3ccccc3cc3ccccc23)c(C)c1CSc1ccccc1NCc1c2ccccc2cc2ccccc12
InChIInChI=1S/C53H46N2S2/c1-35-28-36(2)49(34-57-53-27-15-13-25-51(53)55-32-47-44-22-10-6-18-40(44)30-41-19-7-11-23-45(41)47)37(3)48(35)33-56-52-26-14-12-24-50(52)54-31-46-42-20-8-4-16-38(42)29-39-17-5-9-21-43(39)46/h4-30,54-55H,31-34H2,1-3H3
InChIKeyROKZMTCVQPLJOU-UHFFFAOYSA-N
MW775.10 g/mol
LogP15.03
Rot. Bonds12

About N-(anthracen-9-ylmethyl)-2-[[3-[[2-(anthracen-9-ylmethylamino)phenyl]sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]aniline

N-(anthracen-9-ylmethyl)-2-[[3-[[2-(anthracen-9-ylmethylamino)phenyl]sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]aniline (PubChem CID 155293126) has the molecular formula C53H46N2S2 and a molecular weight of 775.10 g/mol. Its IUPAC name is N-(anthracen-9-ylmethyl)-2-[[3-[[2-(anthracen-9-ylmethylamino)phenyl]sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]aniline.

Molecular Properties

Compound NameN-(anthracen-9-ylmethyl)-2-[[3-[[2-(anthracen-9-ylmethylamino)phenyl]sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]aniline
PubChem CID155293126
Molecular FormulaC53H46N2S2
Molecular Weight775.10 g/mol
Exact Mass774.31
IUPAC NameN-(anthracen-9-ylmethyl)-2-[[3-[[2-(anthracen-9-ylmethylamino)phenyl]sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]aniline
SMILESCc1cc(C)c(CSc2ccccc2NCc2c3ccccc3cc3ccccc23)c(C)c1CSc1ccccc1NCc1c2ccccc2cc2ccccc12
InChIInChI=1S/C53H46N2S2/c1-35-28-36(2)49(34-57-53-27-15-13-25-51(53)55-32-47-44-22-10-6-18-40(44)30-41-19-7-11-23-45(41)47)37(3)48(35)33-56-52-26-14-12-24-50(52)54-31-46-42-20-8-4-16-38(42)29-39-17-5-9-21-43(39)46/h4-30,54-55H,31-34H2,1-3H3
InChIKeyROKZMTCVQPLJOU-UHFFFAOYSA-N
XLogP15.03
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.10
LogP ≤ 515.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(anthracen-9-ylmethyl)-2-[[3-[[2-(anthracen-9-ylmethylamino)phenyl]sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]aniline?
The IUPAC name of N-(anthracen-9-ylmethyl)-2-[[3-[[2-(anthracen-9-ylmethylamino)phenyl]sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]aniline (CID 155293126) is N-(anthracen-9-ylmethyl)-2-[[3-[[2-(anthracen-9-ylmethylamino)phenyl]sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]aniline.
What is the SMILES notation for N-(anthracen-9-ylmethyl)-2-[[3-[[2-(anthracen-9-ylmethylamino)phenyl]sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]aniline?
The canonical SMILES for N-(anthracen-9-ylmethyl)-2-[[3-[[2-(anthracen-9-ylmethylamino)phenyl]sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]aniline is Cc1cc(C)c(CSc2ccccc2NCc2c3ccccc3cc3ccccc23)c(C)c1CSc1ccccc1NCc1c2ccccc2cc2ccccc12.
What is the InChIKey of N-(anthracen-9-ylmethyl)-2-[[3-[[2-(anthracen-9-ylmethylamino)phenyl]sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]aniline?
The InChIKey is ROKZMTCVQPLJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H46N2S2/c1-35-28-36(2)49(34-57-53-27-15-13-25-51(53)55-32-47-44-22-10-6-18-40(44)30-41-19-7-11-23-45(41)47)37(3)48(35)33-56-52-26-14-12-24-50(52)54-31-46-42-20-8-4-16-38(42)29-39-17-5-9-21-43(39)46/h4-30,54-55H,31-34H2,1-3H3.
What are the key properties of N-(anthracen-9-ylmethyl)-2-[[3-[[2-(anthracen-9-ylmethylamino)phenyl]sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]aniline?
N-(anthracen-9-ylmethyl)-2-[[3-[[2-(anthracen-9-ylmethylamino)phenyl]sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]aniline has a molecular weight of 775.10 g/mol, XLogP of 15.03, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(anthracen-9-ylmethyl)-2-[[3-[[2-(anthracen-9-ylmethylamino)phenyl]sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]aniline is sourced from PubChem (CID 155293126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).