5,6',12,13'-tetrafluorospiro[3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),9,11,13-heptaene-2,3'-4-oxatetracyclo[7.6.3.05,18.012,17]octadeca-5,7,9(18),10,12,14,16-heptaene]

C30H16F4NO2+ — CID 91035020

IUPAC5,6',12,13'-tetrafluorospiro[3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),9,11,13-heptaene-2,3'-4-oxatetracyclo[7.6.3.05,18.012,17]octadeca-5,7,9(18),10,12,14,16-heptaene]
SMILESFC1=c2ccc3ccc(F)c4c3c2=CC(C=C1)CC1(O4)Oc2c(F)ccc3ccc4c(F)cc[n+]1c4c23
InChIInChI=1S/C30H16F4NO2/c31-21-8-1-15-13-20-18(21)6-2-16-4-9-23(33)28(25(16)20)36-30(14-15)35-12-11-22(32)19-7-3-17-5-10-24(34)29(37-30)26(17)27(19)35/h1-13,15H,14H2/q+1
InChIKeyYSDSAZKQQBSRRX-UHFFFAOYSA-N
MW498.46 g/mol
LogP5.38
Rot. Bonds

About 5,6',12,13'-tetrafluorospiro[3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),9,11,13-heptaene-2,3'-4-oxatetracyclo[7.6.3.05,18.012,17]octadeca-5,7,9(18),10,12,14,16-heptaene]

5,6',12,13'-tetrafluorospiro[3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),9,11,13-heptaene-2,3'-4-oxatetracyclo[7.6.3.05,18.012,17]octadeca-5,7,9(18),10,12,14,16-heptaene] (PubChem CID 91035020) has the molecular formula C30H16F4NO2+ and a molecular weight of 498.46 g/mol. Its IUPAC name is 5,6',12,13'-tetrafluorospiro[3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),9,11,13-heptaene-2,3'-4-oxatetracyclo[7.6.3.05,18.012,17]octadeca-5,7,9(18),10,12,14,16-heptaene].

Molecular Properties

Compound Name5,6',12,13'-tetrafluorospiro[3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),9,11,13-heptaene-2,3'-4-oxatetracyclo[7.6.3.05,18.012,17]octadeca-5,7,9(18),10,12,14,16-heptaene]
PubChem CID91035020
Molecular FormulaC30H16F4NO2+
Molecular Weight498.46 g/mol
Exact Mass498.11
IUPAC Name5,6',12,13'-tetrafluorospiro[3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),9,11,13-heptaene-2,3'-4-oxatetracyclo[7.6.3.05,18.012,17]octadeca-5,7,9(18),10,12,14,16-heptaene]
SMILESFC1=c2ccc3ccc(F)c4c3c2=CC(C=C1)CC1(O4)Oc2c(F)ccc3ccc4c(F)cc[n+]1c4c23
InChIInChI=1S/C30H16F4NO2/c31-21-8-1-15-13-20-18(21)6-2-16-4-9-23(33)28(25(16)20)36-30(14-15)35-12-11-22(32)19-7-3-17-5-10-24(34)29(37-30)26(17)27(19)35/h1-13,15H,14H2/q+1
InChIKeyYSDSAZKQQBSRRX-UHFFFAOYSA-N
XLogP5.38
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.46
LogP ≤ 55.38
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'}

Analyze 5,6',12,13'-tetrafluorospiro[3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),9,11,13-heptaene-2,3'-4-oxatetracyclo[7.6.3.05,18.012,17]octadeca-5,7,9(18),10,12,14,16-heptaene] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,6',12,13'-tetrafluorospiro[3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),9,11,13-heptaene-2,3'-4-oxatetracyclo[7.6.3.05,18.012,17]octadeca-5,7,9(18),10,12,14,16-heptaene]?
The IUPAC name of 5,6',12,13'-tetrafluorospiro[3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),9,11,13-heptaene-2,3'-4-oxatetracyclo[7.6.3.05,18.012,17]octadeca-5,7,9(18),10,12,14,16-heptaene] (CID 91035020) is 5,6',12,13'-tetrafluorospiro[3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),9,11,13-heptaene-2,3'-4-oxatetracyclo[7.6.3.05,18.012,17]octadeca-5,7,9(18),10,12,14,16-heptaene].
What is the SMILES notation for 5,6',12,13'-tetrafluorospiro[3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),9,11,13-heptaene-2,3'-4-oxatetracyclo[7.6.3.05,18.012,17]octadeca-5,7,9(18),10,12,14,16-heptaene]?
The canonical SMILES for 5,6',12,13'-tetrafluorospiro[3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),9,11,13-heptaene-2,3'-4-oxatetracyclo[7.6.3.05,18.012,17]octadeca-5,7,9(18),10,12,14,16-heptaene] is FC1=c2ccc3ccc(F)c4c3c2=CC(C=C1)CC1(O4)Oc2c(F)ccc3ccc4c(F)cc[n+]1c4c23.
What is the InChIKey of 5,6',12,13'-tetrafluorospiro[3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),9,11,13-heptaene-2,3'-4-oxatetracyclo[7.6.3.05,18.012,17]octadeca-5,7,9(18),10,12,14,16-heptaene]?
The InChIKey is YSDSAZKQQBSRRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H16F4NO2/c31-21-8-1-15-13-20-18(21)6-2-16-4-9-23(33)28(25(16)20)36-30(14-15)35-12-11-22(32)19-7-3-17-5-10-24(34)29(37-30)26(17)27(19)35/h1-13,15H,14H2/q+1.
What are the key properties of 5,6',12,13'-tetrafluorospiro[3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),9,11,13-heptaene-2,3'-4-oxatetracyclo[7.6.3.05,18.012,17]octadeca-5,7,9(18),10,12,14,16-heptaene]?
5,6',12,13'-tetrafluorospiro[3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),9,11,13-heptaene-2,3'-4-oxatetracyclo[7.6.3.05,18.012,17]octadeca-5,7,9(18),10,12,14,16-heptaene] has a molecular weight of 498.46 g/mol, XLogP of 5.38, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6',12,13'-tetrafluorospiro[3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),9,11,13-heptaene-2,3'-4-oxatetracyclo[7.6.3.05,18.012,17]octadeca-5,7,9(18),10,12,14,16-heptaene] is sourced from PubChem (CID 91035020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).