2,2'-spirobi[3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene]

C27H16N2O2+2 — CID 23386732

IUPAC2,2'-spirobi[3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene]
SMILESc1cc2c3c(c1)ccc1ccc[n+](c13)C1(O2)Oc2cccc3ccc4ccc[n+]1c4c23
InChIInChI=1S/C27H16N2O2/c1-5-17-11-13-19-7-3-15-28-25(19)23(17)21(9-1)30-27(28)29-16-4-8-20-14-12-18-6-2-10-22(31-27)24(18)26(20)29/h1-16H/q+2
InChIKeyRUCCTYYQLYKNSF-UHFFFAOYSA-N
MW400.44 g/mol
LogP4.78
Rot. Bonds

About 2,2'-spirobi[3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene]

2,2'-spirobi[3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene] (PubChem CID 23386732) has the molecular formula C27H16N2O2+2 and a molecular weight of 400.44 g/mol. Its IUPAC name is 2,2'-spirobi[3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene].

Molecular Properties

Compound Name2,2'-spirobi[3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene]
PubChem CID23386732
Molecular FormulaC27H16N2O2+2
Molecular Weight400.44 g/mol
Exact Mass400.12
IUPAC Name2,2'-spirobi[3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene]
SMILESc1cc2c3c(c1)ccc1ccc[n+](c13)C1(O2)Oc2cccc3ccc4ccc[n+]1c4c23
InChIInChI=1S/C27H16N2O2/c1-5-17-11-13-19-7-3-15-28-25(19)23(17)21(9-1)30-27(28)29-16-4-8-20-14-12-18-6-2-10-22(31-27)24(18)26(20)29/h1-16H/q+2
InChIKeyRUCCTYYQLYKNSF-UHFFFAOYSA-N
XLogP4.78
TPSA26.22 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2'-spirobi[3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene]?
The IUPAC name of 2,2'-spirobi[3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene] (CID 23386732) is 2,2'-spirobi[3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene].
What is the SMILES notation for 2,2'-spirobi[3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene]?
The canonical SMILES for 2,2'-spirobi[3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene] is c1cc2c3c(c1)ccc1ccc[n+](c13)C1(O2)Oc2cccc3ccc4ccc[n+]1c4c23.
What is the InChIKey of 2,2'-spirobi[3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene]?
The InChIKey is RUCCTYYQLYKNSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16N2O2/c1-5-17-11-13-19-7-3-15-28-25(19)23(17)21(9-1)30-27(28)29-16-4-8-20-14-12-18-6-2-10-22(31-27)24(18)26(20)29/h1-16H/q+2.
What are the key properties of 2,2'-spirobi[3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene]?
2,2'-spirobi[3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene] has a molecular weight of 400.44 g/mol, XLogP of 4.78, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2'-spirobi[3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene] is sourced from PubChem (CID 23386732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).