(4Z)-2-[5-(dinaphthalen-2-ylamino)-3-hexylthiophen-2-yl]-4-(5-dinaphthalen-2-ylazaniumylidene-3-hexylthiophen-2-ylidene)-3-oxocyclobuten-1-olate

C64H56N2O2S2 — CID 140909501

IUPAC(4Z)-2-[5-(dinaphthalen-2-ylamino)-3-hexylthiophen-2-yl]-4-(5-dinaphthalen-2-ylazaniumylidene-3-hexylthiophen-2-ylidene)-3-oxocyclobuten-1-olate
SMILESCCCCCCC1=CC(=[N+](c2ccc3ccccc3c2)c2ccc3ccccc3c2)S/C1=C1\C(=O)C(c2sc(N(c3ccc4ccccc4c3)c3ccc4ccccc4c3)cc2CCCCCC)=C1[O-]
InChIInChI=1S/C64H56N2O2S2/c1-3-5-7-9-27-51-41-57(65(53-33-29-43-19-11-15-23-47(43)37-53)54-34-30-44-20-12-16-24-48(44)38-54)69-63(51)59-61(67)60(62(59)68)64-52(28-10-8-6-4-2)42-58(70-64)66(55-35-31-45-21-13-17-25-49(45)39-55)56-36-32-46-22-14-18-26-50(46)40-56/h11-26,29-42H,3-10,27-28H2,1-2H3
InChIKeySVBIHPPSUPHSKI-UHFFFAOYSA-N
MW949.30 g/mol
LogP17.44
Rot. Bonds16

About (4Z)-2-[5-(dinaphthalen-2-ylamino)-3-hexylthiophen-2-yl]-4-(5-dinaphthalen-2-ylazaniumylidene-3-hexylthiophen-2-ylidene)-3-oxocyclobuten-1-olate

(4Z)-2-[5-(dinaphthalen-2-ylamino)-3-hexylthiophen-2-yl]-4-(5-dinaphthalen-2-ylazaniumylidene-3-hexylthiophen-2-ylidene)-3-oxocyclobuten-1-olate (PubChem CID 140909501) has the molecular formula C64H56N2O2S2 and a molecular weight of 949.30 g/mol. Its IUPAC name is (4Z)-2-[5-(dinaphthalen-2-ylamino)-3-hexylthiophen-2-yl]-4-(5-dinaphthalen-2-ylazaniumylidene-3-hexylthiophen-2-ylidene)-3-oxocyclobuten-1-olate.

Molecular Properties

Compound Name(4Z)-2-[5-(dinaphthalen-2-ylamino)-3-hexylthiophen-2-yl]-4-(5-dinaphthalen-2-ylazaniumylidene-3-hexylthiophen-2-ylidene)-3-oxocyclobuten-1-olate
PubChem CID140909501
Molecular FormulaC64H56N2O2S2
Molecular Weight949.30 g/mol
Exact Mass948.38
IUPAC Name(4Z)-2-[5-(dinaphthalen-2-ylamino)-3-hexylthiophen-2-yl]-4-(5-dinaphthalen-2-ylazaniumylidene-3-hexylthiophen-2-ylidene)-3-oxocyclobuten-1-olate
SMILESCCCCCCC1=CC(=[N+](c2ccc3ccccc3c2)c2ccc3ccccc3c2)S/C1=C1\C(=O)C(c2sc(N(c3ccc4ccccc4c3)c3ccc4ccccc4c3)cc2CCCCCC)=C1[O-]
InChIInChI=1S/C64H56N2O2S2/c1-3-5-7-9-27-51-41-57(65(53-33-29-43-19-11-15-23-47(43)37-53)54-34-30-44-20-12-16-24-48(44)38-54)69-63(51)59-61(67)60(62(59)68)64-52(28-10-8-6-4-2)42-58(70-64)66(55-35-31-45-21-13-17-25-49(45)39-55)56-36-32-46-22-14-18-26-50(46)40-56/h11-26,29-42H,3-10,27-28H2,1-2H3
InChIKeySVBIHPPSUPHSKI-UHFFFAOYSA-N
XLogP17.44
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500949.30
LogP ≤ 517.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4Z)-2-[5-(dinaphthalen-2-ylamino)-3-hexylthiophen-2-yl]-4-(5-dinaphthalen-2-ylazaniumylidene-3-hexylthiophen-2-ylidene)-3-oxocyclobuten-1-olate?
The IUPAC name of (4Z)-2-[5-(dinaphthalen-2-ylamino)-3-hexylthiophen-2-yl]-4-(5-dinaphthalen-2-ylazaniumylidene-3-hexylthiophen-2-ylidene)-3-oxocyclobuten-1-olate (CID 140909501) is (4Z)-2-[5-(dinaphthalen-2-ylamino)-3-hexylthiophen-2-yl]-4-(5-dinaphthalen-2-ylazaniumylidene-3-hexylthiophen-2-ylidene)-3-oxocyclobuten-1-olate.
What is the SMILES notation for (4Z)-2-[5-(dinaphthalen-2-ylamino)-3-hexylthiophen-2-yl]-4-(5-dinaphthalen-2-ylazaniumylidene-3-hexylthiophen-2-ylidene)-3-oxocyclobuten-1-olate?
The canonical SMILES for (4Z)-2-[5-(dinaphthalen-2-ylamino)-3-hexylthiophen-2-yl]-4-(5-dinaphthalen-2-ylazaniumylidene-3-hexylthiophen-2-ylidene)-3-oxocyclobuten-1-olate is CCCCCCC1=CC(=[N+](c2ccc3ccccc3c2)c2ccc3ccccc3c2)S/C1=C1\C(=O)C(c2sc(N(c3ccc4ccccc4c3)c3ccc4ccccc4c3)cc2CCCCCC)=C1[O-].
What is the InChIKey of (4Z)-2-[5-(dinaphthalen-2-ylamino)-3-hexylthiophen-2-yl]-4-(5-dinaphthalen-2-ylazaniumylidene-3-hexylthiophen-2-ylidene)-3-oxocyclobuten-1-olate?
The InChIKey is SVBIHPPSUPHSKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H56N2O2S2/c1-3-5-7-9-27-51-41-57(65(53-33-29-43-19-11-15-23-47(43)37-53)54-34-30-44-20-12-16-24-48(44)38-54)69-63(51)59-61(67)60(62(59)68)64-52(28-10-8-6-4-2)42-58(70-64)66(55-35-31-45-21-13-17-25-49(45)39-55)56-36-32-46-22-14-18-26-50(46)40-56/h11-26,29-42H,3-10,27-28H2,1-2H3.
What are the key properties of (4Z)-2-[5-(dinaphthalen-2-ylamino)-3-hexylthiophen-2-yl]-4-(5-dinaphthalen-2-ylazaniumylidene-3-hexylthiophen-2-ylidene)-3-oxocyclobuten-1-olate?
(4Z)-2-[5-(dinaphthalen-2-ylamino)-3-hexylthiophen-2-yl]-4-(5-dinaphthalen-2-ylazaniumylidene-3-hexylthiophen-2-ylidene)-3-oxocyclobuten-1-olate has a molecular weight of 949.30 g/mol, XLogP of 17.44, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-[5-(dinaphthalen-2-ylamino)-3-hexylthiophen-2-yl]-4-(5-dinaphthalen-2-ylazaniumylidene-3-hexylthiophen-2-ylidene)-3-oxocyclobuten-1-olate is sourced from PubChem (CID 140909501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).