spiro[8-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14,16,18-nonaene-20,9'-fluorene]

C31H19N — CID 122631514

IUPACspiro[8-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14,16,18-nonaene-20,9'-fluorene]
SMILESc1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2cc3c(cc21)-c1cccnc1C3
InChIInChI=1S/C31H19N/c1-4-12-26-20(8-1)21-9-2-5-13-27(21)31(26)28-14-6-3-10-22(28)25-16-19-17-30-23(11-7-15-32-30)24(19)18-29(25)31/h1-16,18H,17H2
InChIKeyXQKPKMRXDZPIDI-UHFFFAOYSA-N
MW405.50 g/mol
LogP7.00
Rot. Bonds

About spiro[8-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14,16,18-nonaene-20,9'-fluorene]

spiro[8-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14,16,18-nonaene-20,9'-fluorene] (PubChem CID 122631514) has the molecular formula C31H19N and a molecular weight of 405.50 g/mol. Its IUPAC name is spiro[8-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14,16,18-nonaene-20,9'-fluorene].

Molecular Properties

Compound Namespiro[8-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14,16,18-nonaene-20,9'-fluorene]
PubChem CID122631514
Molecular FormulaC31H19N
Molecular Weight405.50 g/mol
Exact Mass405.15
IUPAC Namespiro[8-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14,16,18-nonaene-20,9'-fluorene]
SMILESc1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2cc3c(cc21)-c1cccnc1C3
InChIInChI=1S/C31H19N/c1-4-12-26-20(8-1)21-9-2-5-13-27(21)31(26)28-14-6-3-10-22(28)25-16-19-17-30-23(11-7-15-32-30)24(19)18-29(25)31/h1-16,18H,17H2
InChIKeyXQKPKMRXDZPIDI-UHFFFAOYSA-N
XLogP7.00
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.50
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze spiro[8-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14,16,18-nonaene-20,9'-fluorene] with MolForge

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Related Compounds

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CID 122594196
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benzene-1,2-diol;platinum;spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-fluorene]
CID 59661482
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Frequently Asked Questions

What is the IUPAC name of spiro[8-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14,16,18-nonaene-20,9'-fluorene]?
The IUPAC name of spiro[8-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14,16,18-nonaene-20,9'-fluorene] (CID 122631514) is spiro[8-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14,16,18-nonaene-20,9'-fluorene].
What is the SMILES notation for spiro[8-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14,16,18-nonaene-20,9'-fluorene]?
The canonical SMILES for spiro[8-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14,16,18-nonaene-20,9'-fluorene] is c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2cc3c(cc21)-c1cccnc1C3.
What is the InChIKey of spiro[8-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14,16,18-nonaene-20,9'-fluorene]?
The InChIKey is XQKPKMRXDZPIDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19N/c1-4-12-26-20(8-1)21-9-2-5-13-27(21)31(26)28-14-6-3-10-22(28)25-16-19-17-30-23(11-7-15-32-30)24(19)18-29(25)31/h1-16,18H,17H2.
What are the key properties of spiro[8-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14,16,18-nonaene-20,9'-fluorene]?
spiro[8-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14,16,18-nonaene-20,9'-fluorene] has a molecular weight of 405.50 g/mol, XLogP of 7.00, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[8-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14,16,18-nonaene-20,9'-fluorene] is sourced from PubChem (CID 122631514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).