1,4-dianilino-5,8-bis[[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]sulfanyl]anthracene-9,10-dione

C72H74N2O2S2 — CID 58960649

About 1,4-dianilino-5,8-bis[[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]sulfanyl]anthracene-9,10-dione

1,4-dianilino-5,8-bis[[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]sulfanyl]anthracene-9,10-dione (PubChem CID 58960649) has the molecular formula C72H74N2O2S2 and a molecular weight of 1063.53 g/mol. Its IUPAC name is 1,4-dianilino-5,8-bis[[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]sulfanyl]anthracene-9,10-dione.

Molecular Properties

• Compound Name: 1,4-dianilino-5,8-bis[[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]sulfanyl]anthracene-9,10-dione
• PubChem CID: 58960649
• Molecular Formula: C72H74N2O2S2
• Molecular Weight: 1063.53 g/mol
• Exact Mass: 1062.52
• IUPAC Name: 1,4-dianilino-5,8-bis[[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]sulfanyl]anthracene-9,10-dione
• SMILES: CCCCCC1CCC(c2ccc(-c3ccc(Sc4ccc(Sc5ccc(-c6ccc(C7CCC(CCCCC)CC7)cc6)cc5)c5c4C(=O)c4c(Nc6ccccc6)ccc(Nc6ccccc6)c4C5=O)cc3)cc2)CC1
• InChI: InChI=1S/C72H74N2O2S2/c1-3-5-9-15-49-21-25-51(26-22-49)53-29-33-55(34-30-53)57-37-41-61(42-38-57)77-65-47-48-66(78-62-43-39-58(40-44-62)56-35-31-54(32-36-56)52-27-23-50(24-28-52)16-10-6-4-2)70-69(65)71(75)67-63(73-59-17-11-7-12-18-59)45-46-64(68(67)72(70)76)74-60-19-13-8-14-20-60/h7-8,11-14,17-20,29-52,73-74H,3-6,9-10,15-16,21-28H2,1-2H3
• InChIKey: IOYMOXGHWFNCRX-UHFFFAOYSA-N
• XLogP: 21.29
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 20
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1063.53
LogP ≤ 5	21.29
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-dianilino-5,8-bis[[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]sulfanyl]anthracene-9,10-dione?

The IUPAC name of 1,4-dianilino-5,8-bis[[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]sulfanyl]anthracene-9,10-dione (CID 58960649) is 1,4-dianilino-5,8-bis[[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]sulfanyl]anthracene-9,10-dione.

What is the SMILES notation for 1,4-dianilino-5,8-bis[[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]sulfanyl]anthracene-9,10-dione?

The canonical SMILES for 1,4-dianilino-5,8-bis[[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]sulfanyl]anthracene-9,10-dione is CCCCCC1CCC(c2ccc(-c3ccc(Sc4ccc(Sc5ccc(-c6ccc(C7CCC(CCCCC)CC7)cc6)cc5)c5c4C(=O)c4c(Nc6ccccc6)ccc(Nc6ccccc6)c4C5=O)cc3)cc2)CC1.

What is the InChIKey of 1,4-dianilino-5,8-bis[[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]sulfanyl]anthracene-9,10-dione?

The InChIKey is IOYMOXGHWFNCRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H74N2O2S2/c1-3-5-9-15-49-21-25-51(26-22-49)53-29-33-55(34-30-53)57-37-41-61(42-38-57)77-65-47-48-66(78-62-43-39-58(40-44-62)56-35-31-54(32-36-56)52-27-23-50(24-28-52)16-10-6-4-2)70-69(65)71(75)67-63(73-59-17-11-7-12-18-59)45-46-64(68(67)72(70)76)74-60-19-13-8-14-20-60/h7-8,11-14,17-20,29-52,73-74H,3-6,9-10,15-16,21-28H2,1-2H3.

What are the key properties of 1,4-dianilino-5,8-bis[[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]sulfanyl]anthracene-9,10-dione?

1,4-dianilino-5,8-bis[[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]sulfanyl]anthracene-9,10-dione has a molecular weight of 1063.53 g/mol, XLogP of 21.29, 20 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,4-dianilino-5,8-bis[[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]sulfanyl]anthracene-9,10-dione is sourced from PubChem (CID 58960649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).