2,6-ditert-butyl-4-[[5-[[(3R)-3,5-ditert-butyl-4-hydroxycyclohexylidene]-[4-(methylamino)phenyl]methyl]thiophen-2-yl]-[4-(methylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-one

C48H64N2O2S — CID 142932693

IUPAC2,6-ditert-butyl-4-[[5-[[(3R)-3,5-ditert-butyl-4-hydroxycyclohexylidene]-[4-(methylamino)phenyl]methyl]thiophen-2-yl]-[4-(methylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-one
SMILESCNc1ccc(C(=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)c2ccc(/C(=C3/CC(C(C)(C)C)C(O)[C@@H](C(C)(C)C)C3)c3ccc(NC)cc3)s2)cc1
InChIInChI=1S/C48H64N2O2S/c1-45(2,3)35-25-31(26-36(43(35)51)46(4,5)6)41(29-15-19-33(49-13)20-16-29)39-23-24-40(53-39)42(30-17-21-34(50-14)22-18-30)32-27-37(47(7,8)9)44(52)38(28-32)48(10,11)12/h15-26,37-38,44,49-50,52H,27-28H2,1-14H3/b42-32-/t37?,38-,44?/m0/s1
InChIKeyYXEDPVFBZXWNQB-PGYLSKRTSA-N
MW733.12 g/mol
LogP12.44
Rot. Bonds6

About 2,6-ditert-butyl-4-[[5-[[(3R)-3,5-ditert-butyl-4-hydroxycyclohexylidene]-[4-(methylamino)phenyl]methyl]thiophen-2-yl]-[4-(methylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-one

2,6-ditert-butyl-4-[[5-[[(3R)-3,5-ditert-butyl-4-hydroxycyclohexylidene]-[4-(methylamino)phenyl]methyl]thiophen-2-yl]-[4-(methylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-one (PubChem CID 142932693) has the molecular formula C48H64N2O2S and a molecular weight of 733.12 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[[5-[[(3R)-3,5-ditert-butyl-4-hydroxycyclohexylidene]-[4-(methylamino)phenyl]methyl]thiophen-2-yl]-[4-(methylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[[5-[[(3R)-3,5-ditert-butyl-4-hydroxycyclohexylidene]-[4-(methylamino)phenyl]methyl]thiophen-2-yl]-[4-(methylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-one
PubChem CID142932693
Molecular FormulaC48H64N2O2S
Molecular Weight733.12 g/mol
Exact Mass732.47
IUPAC Name2,6-ditert-butyl-4-[[5-[[(3R)-3,5-ditert-butyl-4-hydroxycyclohexylidene]-[4-(methylamino)phenyl]methyl]thiophen-2-yl]-[4-(methylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-one
SMILESCNc1ccc(C(=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)c2ccc(/C(=C3/CC(C(C)(C)C)C(O)[C@@H](C(C)(C)C)C3)c3ccc(NC)cc3)s2)cc1
InChIInChI=1S/C48H64N2O2S/c1-45(2,3)35-25-31(26-36(43(35)51)46(4,5)6)41(29-15-19-33(49-13)20-16-29)39-23-24-40(53-39)42(30-17-21-34(50-14)22-18-30)32-27-37(47(7,8)9)44(52)38(28-32)48(10,11)12/h15-26,37-38,44,49-50,52H,27-28H2,1-14H3/b42-32-/t37?,38-,44?/m0/s1
InChIKeyYXEDPVFBZXWNQB-PGYLSKRTSA-N
XLogP12.44
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.12
LogP ≤ 512.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2,6-ditert-butyl-4-[[5-[[(3R)-3,5-ditert-butyl-4-hydroxycyclohexylidene]-[4-(methylamino)phenyl]methyl]thiophen-2-yl]-[4-(methylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[[5-[[(3R)-3,5-ditert-butyl-4-hydroxycyclohexylidene]-[4-(methylamino)phenyl]methyl]thiophen-2-yl]-[4-(methylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-one?
The IUPAC name of 2,6-ditert-butyl-4-[[5-[[(3R)-3,5-ditert-butyl-4-hydroxycyclohexylidene]-[4-(methylamino)phenyl]methyl]thiophen-2-yl]-[4-(methylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-one (CID 142932693) is 2,6-ditert-butyl-4-[[5-[[(3R)-3,5-ditert-butyl-4-hydroxycyclohexylidene]-[4-(methylamino)phenyl]methyl]thiophen-2-yl]-[4-(methylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,6-ditert-butyl-4-[[5-[[(3R)-3,5-ditert-butyl-4-hydroxycyclohexylidene]-[4-(methylamino)phenyl]methyl]thiophen-2-yl]-[4-(methylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,6-ditert-butyl-4-[[5-[[(3R)-3,5-ditert-butyl-4-hydroxycyclohexylidene]-[4-(methylamino)phenyl]methyl]thiophen-2-yl]-[4-(methylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-one is CNc1ccc(C(=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)c2ccc(/C(=C3/CC(C(C)(C)C)C(O)[C@@H](C(C)(C)C)C3)c3ccc(NC)cc3)s2)cc1.
What is the InChIKey of 2,6-ditert-butyl-4-[[5-[[(3R)-3,5-ditert-butyl-4-hydroxycyclohexylidene]-[4-(methylamino)phenyl]methyl]thiophen-2-yl]-[4-(methylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-one?
The InChIKey is YXEDPVFBZXWNQB-PGYLSKRTSA-N. The full InChI is InChI=1S/C48H64N2O2S/c1-45(2,3)35-25-31(26-36(43(35)51)46(4,5)6)41(29-15-19-33(49-13)20-16-29)39-23-24-40(53-39)42(30-17-21-34(50-14)22-18-30)32-27-37(47(7,8)9)44(52)38(28-32)48(10,11)12/h15-26,37-38,44,49-50,52H,27-28H2,1-14H3/b42-32-/t37?,38-,44?/m0/s1.
What are the key properties of 2,6-ditert-butyl-4-[[5-[[(3R)-3,5-ditert-butyl-4-hydroxycyclohexylidene]-[4-(methylamino)phenyl]methyl]thiophen-2-yl]-[4-(methylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-one?
2,6-ditert-butyl-4-[[5-[[(3R)-3,5-ditert-butyl-4-hydroxycyclohexylidene]-[4-(methylamino)phenyl]methyl]thiophen-2-yl]-[4-(methylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-one has a molecular weight of 733.12 g/mol, XLogP of 12.44, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[[5-[[(3R)-3,5-ditert-butyl-4-hydroxycyclohexylidene]-[4-(methylamino)phenyl]methyl]thiophen-2-yl]-[4-(methylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 142932693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).