18-[2'-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-9,9'-spirobi[fluorene]-2-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene

C63H36N4 — CID 58038123

IUPAC18-[2'-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-9,9'-spirobi[fluorene]-2-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene
SMILESc1ccc2c(c1)-c1ccc(-c3ccc4c(c3)nc3c5ccccc5c5ccccc5n43)cc1C21c2ccccc2-c2ccc(-c3ccc4c(c3)nc3c5ccccc5c5ccccc5n43)cc21
InChIInChI=1S/C63H36N4/c1-3-19-49-41(13-1)47-17-7-11-23-57(47)66-59-31-27-39(35-55(59)64-61(49)66)37-25-29-45-43-15-5-9-21-51(43)63(53(45)33-37)52-22-10-6-16-44(52)46-30-26-38(34-54(46)63)40-28-32-60-56(36-40)65-62-50-20-4-2-14-42(50)48-18-8-12-24-58(48)67(60)62/h1-36H
InChIKeyXABWXSLIQOGWIL-UHFFFAOYSA-N
MW849.01 g/mol
LogP15.58
Rot. Bonds2

About 18-[2'-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-9,9'-spirobi[fluorene]-2-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene

18-[2'-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-9,9'-spirobi[fluorene]-2-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene (PubChem CID 58038123) has the molecular formula C63H36N4 and a molecular weight of 849.01 g/mol. Its IUPAC name is 18-[2'-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-9,9'-spirobi[fluorene]-2-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene.

Molecular Properties

Compound Name18-[2'-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-9,9'-spirobi[fluorene]-2-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene
PubChem CID58038123
Molecular FormulaC63H36N4
Molecular Weight849.01 g/mol
Exact Mass848.29
IUPAC Name18-[2'-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-9,9'-spirobi[fluorene]-2-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene
SMILESc1ccc2c(c1)-c1ccc(-c3ccc4c(c3)nc3c5ccccc5c5ccccc5n43)cc1C21c2ccccc2-c2ccc(-c3ccc4c(c3)nc3c5ccccc5c5ccccc5n43)cc21
InChIInChI=1S/C63H36N4/c1-3-19-49-41(13-1)47-17-7-11-23-57(47)66-59-31-27-39(35-55(59)64-61(49)66)37-25-29-45-43-15-5-9-21-51(43)63(53(45)33-37)52-22-10-6-16-44(52)46-30-26-38(34-54(46)63)40-28-32-60-56(36-40)65-62-50-20-4-2-14-42(50)48-18-8-12-24-58(48)67(60)62/h1-36H
InChIKeyXABWXSLIQOGWIL-UHFFFAOYSA-N
XLogP15.58
TPSA34.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.01
LogP ≤ 515.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 18-[2'-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-9,9'-spirobi[fluorene]-2-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18-[2'-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-9,9'-spirobi[fluorene]-2-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene?
The IUPAC name of 18-[2'-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-9,9'-spirobi[fluorene]-2-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene (CID 58038123) is 18-[2'-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-9,9'-spirobi[fluorene]-2-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene.
What is the SMILES notation for 18-[2'-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-9,9'-spirobi[fluorene]-2-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene?
The canonical SMILES for 18-[2'-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-9,9'-spirobi[fluorene]-2-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene is c1ccc2c(c1)-c1ccc(-c3ccc4c(c3)nc3c5ccccc5c5ccccc5n43)cc1C21c2ccccc2-c2ccc(-c3ccc4c(c3)nc3c5ccccc5c5ccccc5n43)cc21.
What is the InChIKey of 18-[2'-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-9,9'-spirobi[fluorene]-2-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene?
The InChIKey is XABWXSLIQOGWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H36N4/c1-3-19-49-41(13-1)47-17-7-11-23-57(47)66-59-31-27-39(35-55(59)64-61(49)66)37-25-29-45-43-15-5-9-21-51(43)63(53(45)33-37)52-22-10-6-16-44(52)46-30-26-38(34-54(46)63)40-28-32-60-56(36-40)65-62-50-20-4-2-14-42(50)48-18-8-12-24-58(48)67(60)62/h1-36H.
What are the key properties of 18-[2'-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-9,9'-spirobi[fluorene]-2-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene?
18-[2'-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-9,9'-spirobi[fluorene]-2-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene has a molecular weight of 849.01 g/mol, XLogP of 15.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[2'-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-9,9'-spirobi[fluorene]-2-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene is sourced from PubChem (CID 58038123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).