4-[[7-[8-[[(4-cyanocyclohexa-1,3-dien-1-yl)amino]methylidene]-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-ylnaphthalen-1-ylidene]methylamino]cyclohexa-1,3-diene-1-carbonitrile

C44H42N4O6 — CID 6841108

About 4-[[7-[8-[[(4-cyanocyclohexa-1,3-dien-1-yl)amino]methylidene]-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-ylnaphthalen-1-ylidene]methylamino]cyclohexa-1,3-diene-1-carbonitrile

4-[[7-[8-[[(4-cyanocyclohexa-1,3-dien-1-yl)amino]methylidene]-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-ylnaphthalen-1-ylidene]methylamino]cyclohexa-1,3-diene-1-carbonitrile (PubChem CID 6841108) has the molecular formula C44H42N4O6 and a molecular weight of 722.84 g/mol. Its IUPAC name is 4-[[7-[8-[[(4-cyanocyclohexa-1,3-dien-1-yl)amino]methylidene]-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-ylnaphthalen-1-ylidene]methylamino]cyclohexa-1,3-diene-1-carbonitrile.

Molecular Properties

• Compound Name: 4-[[7-[8-[[(4-cyanocyclohexa-1,3-dien-1-yl)amino]methylidene]-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-ylnaphthalen-1-ylidene]methylamino]cyclohexa-1,3-diene-1-carbonitrile
• PubChem CID: 6841108
• Molecular Formula: C44H42N4O6
• Molecular Weight: 722.84 g/mol
• Exact Mass: 722.31
• IUPAC Name: 4-[[7-[8-[[(4-cyanocyclohexa-1,3-dien-1-yl)amino]methylidene]-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-ylnaphthalen-1-ylidene]methylamino]cyclohexa-1,3-diene-1-carbonitrile
• SMILES: Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)C(=CNC1=CC=C(C#N)CC1)C(=O)C(O)=C3C(C)C)C(=CNC1=CC=C(C#N)CC1)C(=O)C(O)=C2C(C)C
• InChI: InChI=1S/C44H42N4O6/c1-21(2)33-29-15-23(5)35(41(51)37(29)31(39(49)43(33)53)19-47-27-11-7-25(17-45)8-12-27)36-24(6)16-30-34(22(3)4)44(54)40(50)32(38(30)42(36)52)20-48-28-13-9-26(18-46)10-14-28/h7,9,11,13,15-16,19-22,47-48,51-54H,8,10,12,14H2,1-6H3
• InChIKey: VEZXMYKUKGLABU-UHFFFAOYSA-N
• XLogP: 8.51
• TPSA: 186.70 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	722.84
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[7-[8-[[(4-cyanocyclohexa-1,3-dien-1-yl)amino]methylidene]-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-ylnaphthalen-1-ylidene]methylamino]cyclohexa-1,3-diene-1-carbonitrile?

The IUPAC name of 4-[[7-[8-[[(4-cyanocyclohexa-1,3-dien-1-yl)amino]methylidene]-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-ylnaphthalen-1-ylidene]methylamino]cyclohexa-1,3-diene-1-carbonitrile (CID 6841108) is 4-[[7-[8-[[(4-cyanocyclohexa-1,3-dien-1-yl)amino]methylidene]-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-ylnaphthalen-1-ylidene]methylamino]cyclohexa-1,3-diene-1-carbonitrile.

What is the SMILES notation for 4-[[7-[8-[[(4-cyanocyclohexa-1,3-dien-1-yl)amino]methylidene]-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-ylnaphthalen-1-ylidene]methylamino]cyclohexa-1,3-diene-1-carbonitrile?

The canonical SMILES for 4-[[7-[8-[[(4-cyanocyclohexa-1,3-dien-1-yl)amino]methylidene]-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-ylnaphthalen-1-ylidene]methylamino]cyclohexa-1,3-diene-1-carbonitrile is Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)C(=CNC1=CC=C(C#N)CC1)C(=O)C(O)=C3C(C)C)C(=CNC1=CC=C(C#N)CC1)C(=O)C(O)=C2C(C)C.

What is the InChIKey of 4-[[7-[8-[[(4-cyanocyclohexa-1,3-dien-1-yl)amino]methylidene]-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-ylnaphthalen-1-ylidene]methylamino]cyclohexa-1,3-diene-1-carbonitrile?

The InChIKey is VEZXMYKUKGLABU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H42N4O6/c1-21(2)33-29-15-23(5)35(41(51)37(29)31(39(49)43(33)53)19-47-27-11-7-25(17-45)8-12-27)36-24(6)16-30-34(22(3)4)44(54)40(50)32(38(30)42(36)52)20-48-28-13-9-26(18-46)10-14-28/h7,9,11,13,15-16,19-22,47-48,51-54H,8,10,12,14H2,1-6H3.

What are the key properties of 4-[[7-[8-[[(4-cyanocyclohexa-1,3-dien-1-yl)amino]methylidene]-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-ylnaphthalen-1-ylidene]methylamino]cyclohexa-1,3-diene-1-carbonitrile?

4-[[7-[8-[[(4-cyanocyclohexa-1,3-dien-1-yl)amino]methylidene]-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-ylnaphthalen-1-ylidene]methylamino]cyclohexa-1,3-diene-1-carbonitrile has a molecular weight of 722.84 g/mol, XLogP of 8.51, 7 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[7-[8-[[(4-cyanocyclohexa-1,3-dien-1-yl)amino]methylidene]-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-ylnaphthalen-1-ylidene]methylamino]cyclohexa-1,3-diene-1-carbonitrile is sourced from PubChem (CID 6841108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).