5-[2'-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)-9,9'-spirobi[fluorene]-2-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene

C63H36N4 — CID 58037755

IUPAC5-[2'-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)-9,9'-spirobi[fluorene]-2-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
SMILESc1ccc2c(c1)-c1ccc(-c3ccc4c(c3)c3ccccc3n3c5ccccc5nc43)cc1C21c2ccccc2-c2ccc(-c3ccc4c(c3)c3ccccc3n3c5ccccc5nc43)cc21
InChIInChI=1S/C63H36N4/c1-5-17-51-41(13-1)43-29-25-39(37-27-31-47-49(33-37)45-15-3-9-21-57(45)66-59-23-11-7-19-55(59)64-61(47)66)35-53(43)63(51)52-18-6-2-14-42(52)44-30-26-40(36-54(44)63)38-28-32-48-50(34-38)46-16-4-10-22-58(46)67-60-24-12-8-20-56(60)65-62(48)67/h1-36H
InChIKeyZLRWZGXTLWWXHF-UHFFFAOYSA-N
MW849.01 g/mol
LogP15.58
Rot. Bonds2

About 5-[2'-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)-9,9'-spirobi[fluorene]-2-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene

5-[2'-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)-9,9'-spirobi[fluorene]-2-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene (PubChem CID 58037755) has the molecular formula C63H36N4 and a molecular weight of 849.01 g/mol. Its IUPAC name is 5-[2'-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)-9,9'-spirobi[fluorene]-2-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene.

Molecular Properties

Compound Name5-[2'-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)-9,9'-spirobi[fluorene]-2-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
PubChem CID58037755
Molecular FormulaC63H36N4
Molecular Weight849.01 g/mol
Exact Mass848.29
IUPAC Name5-[2'-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)-9,9'-spirobi[fluorene]-2-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
SMILESc1ccc2c(c1)-c1ccc(-c3ccc4c(c3)c3ccccc3n3c5ccccc5nc43)cc1C21c2ccccc2-c2ccc(-c3ccc4c(c3)c3ccccc3n3c5ccccc5nc43)cc21
InChIInChI=1S/C63H36N4/c1-5-17-51-41(13-1)43-29-25-39(37-27-31-47-49(33-37)45-15-3-9-21-57(45)66-59-23-11-7-19-55(59)64-61(47)66)35-53(43)63(51)52-18-6-2-14-42(52)44-30-26-40(36-54(44)63)38-28-32-48-50(34-38)46-16-4-10-22-58(46)67-60-24-12-8-20-56(60)65-62(48)67/h1-36H
InChIKeyZLRWZGXTLWWXHF-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 5-[2'-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)-9,9'-spirobi[fluorene]-2-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2'-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)-9,9'-spirobi[fluorene]-2-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?
The IUPAC name of 5-[2'-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)-9,9'-spirobi[fluorene]-2-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene (CID 58037755) is 5-[2'-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)-9,9'-spirobi[fluorene]-2-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene.
What is the SMILES notation for 5-[2'-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)-9,9'-spirobi[fluorene]-2-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?
The canonical SMILES for 5-[2'-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)-9,9'-spirobi[fluorene]-2-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene is c1ccc2c(c1)-c1ccc(-c3ccc4c(c3)c3ccccc3n3c5ccccc5nc43)cc1C21c2ccccc2-c2ccc(-c3ccc4c(c3)c3ccccc3n3c5ccccc5nc43)cc21.
What is the InChIKey of 5-[2'-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)-9,9'-spirobi[fluorene]-2-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?
The InChIKey is ZLRWZGXTLWWXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H36N4/c1-5-17-51-41(13-1)43-29-25-39(37-27-31-47-49(33-37)45-15-3-9-21-57(45)66-59-23-11-7-19-55(59)64-61(47)66)35-53(43)63(51)52-18-6-2-14-42(52)44-30-26-40(36-54(44)63)38-28-32-48-50(34-38)46-16-4-10-22-58(46)67-60-24-12-8-20-56(60)65-62(48)67/h1-36H.
What are the key properties of 5-[2'-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)-9,9'-spirobi[fluorene]-2-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?
5-[2'-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)-9,9'-spirobi[fluorene]-2-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-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 5-[2'-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)-9,9'-spirobi[fluorene]-2-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene is sourced from PubChem (CID 58037755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).