2-[4-(dinaphthalen-2-ylamino)-2,6-dihydroxyphenyl]-4-(4-dinaphthalen-2-ylazaniumylidene-2,6-dihydroxycyclohexa-2,5-dien-1-ylidene)-3-oxocyclobuten-1-olate

C56H36N2O6 — CID 137295891

About 2-[4-(dinaphthalen-2-ylamino)-2,6-dihydroxyphenyl]-4-(4-dinaphthalen-2-ylazaniumylidene-2,6-dihydroxycyclohexa-2,5-dien-1-ylidene)-3-oxocyclobuten-1-olate

2-[4-(dinaphthalen-2-ylamino)-2,6-dihydroxyphenyl]-4-(4-dinaphthalen-2-ylazaniumylidene-2,6-dihydroxycyclohexa-2,5-dien-1-ylidene)-3-oxocyclobuten-1-olate (PubChem CID 137295891) has the molecular formula C56H36N2O6 and a molecular weight of 832.91 g/mol. Its IUPAC name is 2-[4-(dinaphthalen-2-ylamino)-2,6-dihydroxyphenyl]-4-(4-dinaphthalen-2-ylazaniumylidene-2,6-dihydroxycyclohexa-2,5-dien-1-ylidene)-3-oxocyclobuten-1-olate.

Molecular Properties

• Compound Name: 2-[4-(dinaphthalen-2-ylamino)-2,6-dihydroxyphenyl]-4-(4-dinaphthalen-2-ylazaniumylidene-2,6-dihydroxycyclohexa-2,5-dien-1-ylidene)-3-oxocyclobuten-1-olate
• PubChem CID: 137295891
• Molecular Formula: C56H36N2O6
• Molecular Weight: 832.91 g/mol
• Exact Mass: 832.26
• IUPAC Name: 2-[4-(dinaphthalen-2-ylamino)-2,6-dihydroxyphenyl]-4-(4-dinaphthalen-2-ylazaniumylidene-2,6-dihydroxycyclohexa-2,5-dien-1-ylidene)-3-oxocyclobuten-1-olate
• SMILES: O=C1C(=C2C(O)=CC(=[N+](c3ccc4ccccc4c3)c3ccc4ccccc4c3)C=C2O)C([O-])=C1c1c(O)cc(N(c2ccc3ccccc3c2)c2ccc3ccccc3c2)cc1O
• InChI: InChI=1S/C56H36N2O6/c59-47-29-45(57(41-21-17-33-9-1-5-13-37(33)25-41)42-22-18-34-10-2-6-14-38(34)26-42)30-48(60)51(47)53-55(63)54(56(53)64)52-49(61)31-46(32-50(52)62)58(43-23-19-35-11-3-7-15-39(35)27-43)44-24-20-36-12-4-8-16-40(36)28-44/h1-32H,(H4,59,60,61,62,63,64)
• InChIKey: FOKCPLISJNRWNA-UHFFFAOYSA-N
• XLogP: 12.00
• TPSA: 127.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	832.91
LogP ≤ 5	12.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dinaphthalen-2-ylamino)-2,6-dihydroxyphenyl]-4-(4-dinaphthalen-2-ylazaniumylidene-2,6-dihydroxycyclohexa-2,5-dien-1-ylidene)-3-oxocyclobuten-1-olate?

The IUPAC name of 2-[4-(dinaphthalen-2-ylamino)-2,6-dihydroxyphenyl]-4-(4-dinaphthalen-2-ylazaniumylidene-2,6-dihydroxycyclohexa-2,5-dien-1-ylidene)-3-oxocyclobuten-1-olate (CID 137295891) is 2-[4-(dinaphthalen-2-ylamino)-2,6-dihydroxyphenyl]-4-(4-dinaphthalen-2-ylazaniumylidene-2,6-dihydroxycyclohexa-2,5-dien-1-ylidene)-3-oxocyclobuten-1-olate.

What is the SMILES notation for 2-[4-(dinaphthalen-2-ylamino)-2,6-dihydroxyphenyl]-4-(4-dinaphthalen-2-ylazaniumylidene-2,6-dihydroxycyclohexa-2,5-dien-1-ylidene)-3-oxocyclobuten-1-olate?

The canonical SMILES for 2-[4-(dinaphthalen-2-ylamino)-2,6-dihydroxyphenyl]-4-(4-dinaphthalen-2-ylazaniumylidene-2,6-dihydroxycyclohexa-2,5-dien-1-ylidene)-3-oxocyclobuten-1-olate is O=C1C(=C2C(O)=CC(=[N+](c3ccc4ccccc4c3)c3ccc4ccccc4c3)C=C2O)C([O-])=C1c1c(O)cc(N(c2ccc3ccccc3c2)c2ccc3ccccc3c2)cc1O.

What is the InChIKey of 2-[4-(dinaphthalen-2-ylamino)-2,6-dihydroxyphenyl]-4-(4-dinaphthalen-2-ylazaniumylidene-2,6-dihydroxycyclohexa-2,5-dien-1-ylidene)-3-oxocyclobuten-1-olate?

The InChIKey is FOKCPLISJNRWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H36N2O6/c59-47-29-45(57(41-21-17-33-9-1-5-13-37(33)25-41)42-22-18-34-10-2-6-14-38(34)26-42)30-48(60)51(47)53-55(63)54(56(53)64)52-49(61)31-46(32-50(52)62)58(43-23-19-35-11-3-7-15-39(35)27-43)44-24-20-36-12-4-8-16-40(36)28-44/h1-32H,(H4,59,60,61,62,63,64).

What are the key properties of 2-[4-(dinaphthalen-2-ylamino)-2,6-dihydroxyphenyl]-4-(4-dinaphthalen-2-ylazaniumylidene-2,6-dihydroxycyclohexa-2,5-dien-1-ylidene)-3-oxocyclobuten-1-olate?

2-[4-(dinaphthalen-2-ylamino)-2,6-dihydroxyphenyl]-4-(4-dinaphthalen-2-ylazaniumylidene-2,6-dihydroxycyclohexa-2,5-dien-1-ylidene)-3-oxocyclobuten-1-olate has a molecular weight of 832.91 g/mol, XLogP of 12.00, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(dinaphthalen-2-ylamino)-2,6-dihydroxyphenyl]-4-(4-dinaphthalen-2-ylazaniumylidene-2,6-dihydroxycyclohexa-2,5-dien-1-ylidene)-3-oxocyclobuten-1-olate is sourced from PubChem (CID 137295891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).