11-[3-(4-carbazol-9-ylphenyl)-5-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene

C62H37N5 — CID 58037924

IUPAC11-[3-(4-carbazol-9-ylphenyl)-5-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
SMILESc1ccc2c(c1)nc1c3ccccc3c3ccc(-c4cc(-c5ccc(-n6c7ccccc7c7ccccc76)cc5)cc(-c5ccc6c7ccccc7c7nc8ccccc8n7c6c5)c4)cc3n21
InChIInChI=1S/C62H37N5/c1-3-17-51-45(13-1)49-31-27-39(36-59(49)66-57-23-11-7-19-53(57)63-61(51)66)42-33-41(38-25-29-44(30-26-38)65-55-21-9-5-15-47(55)48-16-6-10-22-56(48)65)34-43(35-42)40-28-32-50-46-14-2-4-18-52(46)62-64-54-20-8-12-24-58(54)67(62)60(50)37-40/h1-37H
InChIKeyTTYJSKWNXRUXHS-UHFFFAOYSA-N
MW852.01 g/mol
LogP16.00
Rot. Bonds4

About 11-[3-(4-carbazol-9-ylphenyl)-5-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene

11-[3-(4-carbazol-9-ylphenyl)-5-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene (PubChem CID 58037924) has the molecular formula C62H37N5 and a molecular weight of 852.01 g/mol. Its IUPAC name is 11-[3-(4-carbazol-9-ylphenyl)-5-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene.

Molecular Properties

Compound Name11-[3-(4-carbazol-9-ylphenyl)-5-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
PubChem CID58037924
Molecular FormulaC62H37N5
Molecular Weight852.01 g/mol
Exact Mass851.30
IUPAC Name11-[3-(4-carbazol-9-ylphenyl)-5-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
SMILESc1ccc2c(c1)nc1c3ccccc3c3ccc(-c4cc(-c5ccc(-n6c7ccccc7c7ccccc76)cc5)cc(-c5ccc6c7ccccc7c7nc8ccccc8n7c6c5)c4)cc3n21
InChIInChI=1S/C62H37N5/c1-3-17-51-45(13-1)49-31-27-39(36-59(49)66-57-23-11-7-19-53(57)63-61(51)66)42-33-41(38-25-29-44(30-26-38)65-55-21-9-5-15-47(55)48-16-6-10-22-56(48)65)34-43(35-42)40-28-32-50-46-14-2-4-18-52(46)62-64-54-20-8-12-24-58(54)67(62)60(50)37-40/h1-37H
InChIKeyTTYJSKWNXRUXHS-UHFFFAOYSA-N
XLogP16.00
TPSA39.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.01
LogP ≤ 516.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 11-[3-(4-carbazol-9-ylphenyl)-5-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-[3-(4-carbazol-9-ylphenyl)-5-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene?
The IUPAC name of 11-[3-(4-carbazol-9-ylphenyl)-5-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene (CID 58037924) is 11-[3-(4-carbazol-9-ylphenyl)-5-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene.
What is the SMILES notation for 11-[3-(4-carbazol-9-ylphenyl)-5-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene?
The canonical SMILES for 11-[3-(4-carbazol-9-ylphenyl)-5-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene is c1ccc2c(c1)nc1c3ccccc3c3ccc(-c4cc(-c5ccc(-n6c7ccccc7c7ccccc76)cc5)cc(-c5ccc6c7ccccc7c7nc8ccccc8n7c6c5)c4)cc3n21.
What is the InChIKey of 11-[3-(4-carbazol-9-ylphenyl)-5-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene?
The InChIKey is TTYJSKWNXRUXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H37N5/c1-3-17-51-45(13-1)49-31-27-39(36-59(49)66-57-23-11-7-19-53(57)63-61(51)66)42-33-41(38-25-29-44(30-26-38)65-55-21-9-5-15-47(55)48-16-6-10-22-56(48)65)34-43(35-42)40-28-32-50-46-14-2-4-18-52(46)62-64-54-20-8-12-24-58(54)67(62)60(50)37-40/h1-37H.
What are the key properties of 11-[3-(4-carbazol-9-ylphenyl)-5-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene?
11-[3-(4-carbazol-9-ylphenyl)-5-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene has a molecular weight of 852.01 g/mol, XLogP of 16.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[3-(4-carbazol-9-ylphenyl)-5-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene is sourced from PubChem (CID 58037924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).