1-(4-tert-butylphenyl)sulfanyl-8-[4-[4-(4-pentylcyclohexyl)cyclohexa-1,5-dien-1-yl]phenyl]sulfanyl-4,5-bis(2,4,6-trimethylanilino)anthracene-9,10-dione

C65H72N2O2S2 — CID 89360533

About 1-(4-tert-butylphenyl)sulfanyl-8-[4-[4-(4-pentylcyclohexyl)cyclohexa-1,5-dien-1-yl]phenyl]sulfanyl-4,5-bis(2,4,6-trimethylanilino)anthracene-9,10-dione

1-(4-tert-butylphenyl)sulfanyl-8-[4-[4-(4-pentylcyclohexyl)cyclohexa-1,5-dien-1-yl]phenyl]sulfanyl-4,5-bis(2,4,6-trimethylanilino)anthracene-9,10-dione (PubChem CID 89360533) has the molecular formula C65H72N2O2S2 and a molecular weight of 977.44 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)sulfanyl-8-[4-[4-(4-pentylcyclohexyl)cyclohexa-1,5-dien-1-yl]phenyl]sulfanyl-4,5-bis(2,4,6-trimethylanilino)anthracene-9,10-dione.

Molecular Properties

• Compound Name: 1-(4-tert-butylphenyl)sulfanyl-8-[4-[4-(4-pentylcyclohexyl)cyclohexa-1,5-dien-1-yl]phenyl]sulfanyl-4,5-bis(2,4,6-trimethylanilino)anthracene-9,10-dione
• PubChem CID: 89360533
• Molecular Formula: C65H72N2O2S2
• Molecular Weight: 977.44 g/mol
• Exact Mass: 976.50
• IUPAC Name: 1-(4-tert-butylphenyl)sulfanyl-8-[4-[4-(4-pentylcyclohexyl)cyclohexa-1,5-dien-1-yl]phenyl]sulfanyl-4,5-bis(2,4,6-trimethylanilino)anthracene-9,10-dione
• SMILES: CCCCCC1CCC(C2C=CC(c3ccc(Sc4ccc(Nc5c(C)cc(C)cc5C)c5c4C(=O)c4c(Sc6ccc(C(C)(C)C)cc6)ccc(Nc6c(C)cc(C)cc6C)c4C5=O)cc3)=CC2)CC1
• InChI: InChI=1S/C65H72N2O2S2/c1-11-12-13-14-45-15-17-46(18-16-45)47-19-21-48(22-20-47)49-23-27-51(28-24-49)70-55-33-31-53(66-61-41(4)35-39(2)36-42(61)5)57-59(55)64(69)60-56(71-52-29-25-50(26-30-52)65(8,9)10)34-32-54(58(60)63(57)68)67-62-43(6)37-40(3)38-44(62)7/h19,21-38,45-47,66-67H,11-18,20H2,1-10H3
• InChIKey: ZTQDQZWKEAQTGP-UHFFFAOYSA-N
• XLogP: 18.75
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	977.44
LogP ≤ 5	18.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)sulfanyl-8-[4-[4-(4-pentylcyclohexyl)cyclohexa-1,5-dien-1-yl]phenyl]sulfanyl-4,5-bis(2,4,6-trimethylanilino)anthracene-9,10-dione?

The IUPAC name of 1-(4-tert-butylphenyl)sulfanyl-8-[4-[4-(4-pentylcyclohexyl)cyclohexa-1,5-dien-1-yl]phenyl]sulfanyl-4,5-bis(2,4,6-trimethylanilino)anthracene-9,10-dione (CID 89360533) is 1-(4-tert-butylphenyl)sulfanyl-8-[4-[4-(4-pentylcyclohexyl)cyclohexa-1,5-dien-1-yl]phenyl]sulfanyl-4,5-bis(2,4,6-trimethylanilino)anthracene-9,10-dione.

What is the SMILES notation for 1-(4-tert-butylphenyl)sulfanyl-8-[4-[4-(4-pentylcyclohexyl)cyclohexa-1,5-dien-1-yl]phenyl]sulfanyl-4,5-bis(2,4,6-trimethylanilino)anthracene-9,10-dione?

The canonical SMILES for 1-(4-tert-butylphenyl)sulfanyl-8-[4-[4-(4-pentylcyclohexyl)cyclohexa-1,5-dien-1-yl]phenyl]sulfanyl-4,5-bis(2,4,6-trimethylanilino)anthracene-9,10-dione is CCCCCC1CCC(C2C=CC(c3ccc(Sc4ccc(Nc5c(C)cc(C)cc5C)c5c4C(=O)c4c(Sc6ccc(C(C)(C)C)cc6)ccc(Nc6c(C)cc(C)cc6C)c4C5=O)cc3)=CC2)CC1.

What is the InChIKey of 1-(4-tert-butylphenyl)sulfanyl-8-[4-[4-(4-pentylcyclohexyl)cyclohexa-1,5-dien-1-yl]phenyl]sulfanyl-4,5-bis(2,4,6-trimethylanilino)anthracene-9,10-dione?

The InChIKey is ZTQDQZWKEAQTGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H72N2O2S2/c1-11-12-13-14-45-15-17-46(18-16-45)47-19-21-48(22-20-47)49-23-27-51(28-24-49)70-55-33-31-53(66-61-41(4)35-39(2)36-42(61)5)57-59(55)64(69)60-56(71-52-29-25-50(26-30-52)65(8,9)10)34-32-54(58(60)63(57)68)67-62-43(6)37-40(3)38-44(62)7/h19,21-38,45-47,66-67H,11-18,20H2,1-10H3.

What are the key properties of 1-(4-tert-butylphenyl)sulfanyl-8-[4-[4-(4-pentylcyclohexyl)cyclohexa-1,5-dien-1-yl]phenyl]sulfanyl-4,5-bis(2,4,6-trimethylanilino)anthracene-9,10-dione?

1-(4-tert-butylphenyl)sulfanyl-8-[4-[4-(4-pentylcyclohexyl)cyclohexa-1,5-dien-1-yl]phenyl]sulfanyl-4,5-bis(2,4,6-trimethylanilino)anthracene-9,10-dione has a molecular weight of 977.44 g/mol, XLogP of 18.75, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-tert-butylphenyl)sulfanyl-8-[4-[4-(4-pentylcyclohexyl)cyclohexa-1,5-dien-1-yl]phenyl]sulfanyl-4,5-bis(2,4,6-trimethylanilino)anthracene-9,10-dione is sourced from PubChem (CID 89360533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).