5-[7-(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-dimethylfluoren-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

C53H34N4 — CID 58037758

IUPAC5-[7-(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-dimethylfluoren-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
SMILESCC1(C)c2cc(-c3ccc4c(c3)c3ccccc3n3c5ccccc5nc43)ccc2-c2ccc(-c3ccc4c(c3)c3ccccc3n3c5ccccc5nc43)cc21
InChIInChI=1S/C53H34N4/c1-53(2)43-29-33(31-21-25-39-41(27-31)37-11-3-7-15-47(37)56-49-17-9-5-13-45(49)54-51(39)56)19-23-35(43)36-24-20-34(30-44(36)53)32-22-26-40-42(28-32)38-12-4-8-16-48(38)57-50-18-10-6-14-46(50)55-52(40)57/h3-30H,1-2H3
InChIKeyNZKGWGOXWGLWGG-UHFFFAOYSA-N
MW726.88 g/mol
LogP13.54
Rot. Bonds2

About 5-[7-(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-dimethylfluoren-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-[7-(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-dimethylfluoren-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 58037758) has the molecular formula C53H34N4 and a molecular weight of 726.88 g/mol. Its IUPAC name is 5-[7-(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-dimethylfluoren-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-[7-(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-dimethylfluoren-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 CID58037758
Molecular FormulaC53H34N4
Molecular Weight726.88 g/mol
Exact Mass726.28
IUPAC Name5-[7-(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-dimethylfluoren-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
SMILESCC1(C)c2cc(-c3ccc4c(c3)c3ccccc3n3c5ccccc5nc43)ccc2-c2ccc(-c3ccc4c(c3)c3ccccc3n3c5ccccc5nc43)cc21
InChIInChI=1S/C53H34N4/c1-53(2)43-29-33(31-21-25-39-41(27-31)37-11-3-7-15-47(37)56-49-17-9-5-13-45(49)54-51(39)56)19-23-35(43)36-24-20-34(30-44(36)53)32-22-26-40-42(28-32)38-12-4-8-16-48(38)57-50-18-10-6-14-46(50)55-52(40)57/h3-30H,1-2H3
InChIKeyNZKGWGOXWGLWGG-UHFFFAOYSA-N
XLogP13.54
TPSA34.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.88
LogP ≤ 513.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[7-(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-dimethylfluoren-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-[7-(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-dimethylfluoren-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-[7-(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-dimethylfluoren-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 58037758) is 5-[7-(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-dimethylfluoren-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-[7-(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-dimethylfluoren-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-[7-(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-dimethylfluoren-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 CC1(C)c2cc(-c3ccc4c(c3)c3ccccc3n3c5ccccc5nc43)ccc2-c2ccc(-c3ccc4c(c3)c3ccccc3n3c5ccccc5nc43)cc21.
What is the InChIKey of 5-[7-(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-dimethylfluoren-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 NZKGWGOXWGLWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H34N4/c1-53(2)43-29-33(31-21-25-39-41(27-31)37-11-3-7-15-47(37)56-49-17-9-5-13-45(49)54-51(39)56)19-23-35(43)36-24-20-34(30-44(36)53)32-22-26-40-42(28-32)38-12-4-8-16-48(38)57-50-18-10-6-14-46(50)55-52(40)57/h3-30H,1-2H3.
What are the key properties of 5-[7-(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-dimethylfluoren-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-[7-(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-dimethylfluoren-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 726.88 g/mol, XLogP of 13.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-(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-dimethylfluoren-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 58037758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).