1,4-bis(4-tert-butylanilino)-5-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]sulfanylanthracene-9,10-dione

C57H62N2O2S — CID 59690980

IUPAC1,4-bis(4-tert-butylanilino)-5-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]sulfanylanthracene-9,10-dione
SMILESCCCCCC1CCC(c2ccc(-c3ccc(Sc4cccc5c4C(=O)c4c(Nc6ccc(C(C)(C)C)cc6)ccc(Nc6ccc(C(C)(C)C)cc6)c4C5=O)cc3)cc2)CC1
InChIInChI=1S/C57H62N2O2S/c1-8-9-10-12-37-15-17-38(18-16-37)39-19-21-40(22-20-39)41-23-33-46(34-24-41)62-50-14-11-13-47-51(50)55(61)53-49(59-45-31-27-43(28-32-45)57(5,6)7)36-35-48(52(53)54(47)60)58-44-29-25-42(26-30-44)56(2,3)4/h11,13-14,19-38,58-59H,8-10,12,15-18H2,1-7H3
InChIKeyBGSXXWRMHFCXHU-UHFFFAOYSA-N
MW839.20 g/mol
LogP16.22
Rot. Bonds12

About 1,4-bis(4-tert-butylanilino)-5-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]sulfanylanthracene-9,10-dione

1,4-bis(4-tert-butylanilino)-5-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]sulfanylanthracene-9,10-dione (PubChem CID 59690980) has the molecular formula C57H62N2O2S and a molecular weight of 839.20 g/mol. Its IUPAC name is 1,4-bis(4-tert-butylanilino)-5-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]sulfanylanthracene-9,10-dione.

Molecular Properties

Compound Name1,4-bis(4-tert-butylanilino)-5-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]sulfanylanthracene-9,10-dione
PubChem CID59690980
Molecular FormulaC57H62N2O2S
Molecular Weight839.20 g/mol
Exact Mass838.45
IUPAC Name1,4-bis(4-tert-butylanilino)-5-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]sulfanylanthracene-9,10-dione
SMILESCCCCCC1CCC(c2ccc(-c3ccc(Sc4cccc5c4C(=O)c4c(Nc6ccc(C(C)(C)C)cc6)ccc(Nc6ccc(C(C)(C)C)cc6)c4C5=O)cc3)cc2)CC1
InChIInChI=1S/C57H62N2O2S/c1-8-9-10-12-37-15-17-38(18-16-37)39-19-21-40(22-20-39)41-23-33-46(34-24-41)62-50-14-11-13-47-51(50)55(61)53-49(59-45-31-27-43(28-32-45)57(5,6)7)36-35-48(52(53)54(47)60)58-44-29-25-42(26-30-44)56(2,3)4/h11,13-14,19-38,58-59H,8-10,12,15-18H2,1-7H3
InChIKeyBGSXXWRMHFCXHU-UHFFFAOYSA-N
XLogP16.22
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.20
LogP ≤ 516.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

1,4-bis[(4-tert-butylphenyl)sulfanyl]-5-(4-methylphenyl)sulfanyl-8-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]sulfanylanthracene-9,10-dione;1,5-bis(4-methylanilino)-4-(4-methylphenyl)sulfanyl-8-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]sulfanylanthracene-9,10-dione;1,4,5-tris[(4-methylphenyl)sulfanyl]-8-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]sulfanylanthracene-9,10-dione
CID 162128416
1,4-dianilino-5,8-bis[[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]sulfanyl]anthracene-9,10-dione
CID 58960649
1-(4-methylphenyl)sulfanyl-5-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]sulfanylanthracene-9,10-dione
CID 142211743
1,4-bis[[4-[3,5-dimethyl-4-[(4-pentylcyclohexyl)methoxy]phenyl]phenyl]sulfanyl]-5,8-bis[4-(4-pentylcyclohexyl)anilino]anthracene-9,10-dione
CID 59342766
2-(4-tert-butylphenyl)sulfanyl-6-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]sulfanylanthracene-9,10-dione
CID 58612679
4-(4-hexylphenyl)sulfanyl-5-(4-methylcyclohexa-1,3-dien-1-yl)sulfanyl-1-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]sulfanylanthracene-9,10-dione
CID 142211797
1-[4-[(4-tert-butylphenyl)methoxy]phenyl]sulfanyl-5-(4-heptoxyanilino)anthracene-9,10-dione
CID 177280290
1-[4-[4-(4-methylcyclohexyl)phenyl]phenyl]sulfanyl-5-[4-(sulfanylmethyl)phenyl]sulfanylanthracene-9,10-dione
CID 143482080
1-(ethylamino)-5-[4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]sulfanylanthracene-9,10-dione
CID 143268284
1-amino-5-anilino-8-[4-[4-(4-pentylcyclohexyl)phenyl]phenoxy]-4-propylsulfanylanthracene-9,10-dione
CID 59222153
1-[4-[4-(4-ethylcyclohexyl)phenyl]phenyl]sulfanyl-4-[4-[4-(4-methylcyclohexyl)phenyl]phenyl]sulfanyl-5,8-bis[(4-methylphenyl)sulfanyl]anthracene-9,10-dione
CID 142211755
1-(4-heptylcyclohexyl)-4-[4-(4-heptylcyclohexyl)phenyl]benzene
CID 20538283

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(4-tert-butylanilino)-5-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]sulfanylanthracene-9,10-dione?
The IUPAC name of 1,4-bis(4-tert-butylanilino)-5-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]sulfanylanthracene-9,10-dione (CID 59690980) is 1,4-bis(4-tert-butylanilino)-5-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]sulfanylanthracene-9,10-dione.
What is the SMILES notation for 1,4-bis(4-tert-butylanilino)-5-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]sulfanylanthracene-9,10-dione?
The canonical SMILES for 1,4-bis(4-tert-butylanilino)-5-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]sulfanylanthracene-9,10-dione is CCCCCC1CCC(c2ccc(-c3ccc(Sc4cccc5c4C(=O)c4c(Nc6ccc(C(C)(C)C)cc6)ccc(Nc6ccc(C(C)(C)C)cc6)c4C5=O)cc3)cc2)CC1.
What is the InChIKey of 1,4-bis(4-tert-butylanilino)-5-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]sulfanylanthracene-9,10-dione?
The InChIKey is BGSXXWRMHFCXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H62N2O2S/c1-8-9-10-12-37-15-17-38(18-16-37)39-19-21-40(22-20-39)41-23-33-46(34-24-41)62-50-14-11-13-47-51(50)55(61)53-49(59-45-31-27-43(28-32-45)57(5,6)7)36-35-48(52(53)54(47)60)58-44-29-25-42(26-30-44)56(2,3)4/h11,13-14,19-38,58-59H,8-10,12,15-18H2,1-7H3.
What are the key properties of 1,4-bis(4-tert-butylanilino)-5-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]sulfanylanthracene-9,10-dione?
1,4-bis(4-tert-butylanilino)-5-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]sulfanylanthracene-9,10-dione has a molecular weight of 839.20 g/mol, XLogP of 16.22, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(4-tert-butylanilino)-5-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]sulfanylanthracene-9,10-dione is sourced from PubChem (CID 59690980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).