14,14'-spirobi[8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene]

C37H22N2O2 — CID 134553968

IUPAC14,14'-spirobi[8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene]
SMILESc1ccc2c(c1)Oc1cccc3c1N2c1ccccc1C31c2ccccc2N2c3ccccc3Oc3cccc1c32
InChIInChI=1S/C37H22N2O2/c1-3-15-27-23(11-1)37(25-13-9-21-33-35(25)38(27)29-17-5-7-19-31(29)40-33)24-12-2-4-16-28(24)39-30-18-6-8-20-32(30)41-34-22-10-14-26(37)36(34)39/h1-22H
InChIKeyRAPFHLIUZIPZEC-UHFFFAOYSA-N
MW526.60 g/mol
LogP9.85
Rot. Bonds

About 14,14'-spirobi[8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene]

14,14'-spirobi[8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene] (PubChem CID 134553968) has the molecular formula C37H22N2O2 and a molecular weight of 526.60 g/mol. Its IUPAC name is 14,14'-spirobi[8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene].

Molecular Properties

Compound Name14,14'-spirobi[8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene]
PubChem CID134553968
Molecular FormulaC37H22N2O2
Molecular Weight526.60 g/mol
Exact Mass526.17
IUPAC Name14,14'-spirobi[8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene]
SMILESc1ccc2c(c1)Oc1cccc3c1N2c1ccccc1C31c2ccccc2N2c3ccccc3Oc3cccc1c32
InChIInChI=1S/C37H22N2O2/c1-3-15-27-23(11-1)37(25-13-9-21-33-35(25)38(27)29-17-5-7-19-31(29)40-33)24-12-2-4-16-28(24)39-30-18-6-8-20-32(30)41-34-22-10-14-26(37)36(34)39/h1-22H
InChIKeyRAPFHLIUZIPZEC-UHFFFAOYSA-N
XLogP9.85
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.60
LogP ≤ 59.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 14,14'-spirobi[8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14,14'-spirobi[8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene]?
The IUPAC name of 14,14'-spirobi[8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene] (CID 134553968) is 14,14'-spirobi[8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene].
What is the SMILES notation for 14,14'-spirobi[8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene]?
The canonical SMILES for 14,14'-spirobi[8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene] is c1ccc2c(c1)Oc1cccc3c1N2c1ccccc1C31c2ccccc2N2c3ccccc3Oc3cccc1c32.
What is the InChIKey of 14,14'-spirobi[8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene]?
The InChIKey is RAPFHLIUZIPZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H22N2O2/c1-3-15-27-23(11-1)37(25-13-9-21-33-35(25)38(27)29-17-5-7-19-31(29)40-33)24-12-2-4-16-28(24)39-30-18-6-8-20-32(30)41-34-22-10-14-26(37)36(34)39/h1-22H.
What are the key properties of 14,14'-spirobi[8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene]?
14,14'-spirobi[8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene] has a molecular weight of 526.60 g/mol, XLogP of 9.85, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14,14'-spirobi[8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene] is sourced from PubChem (CID 134553968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).