9,10,11,12,21,22,23,24-octa(imidazol-1-yl)-3,6-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaene

C46H30N18 — CID 58732001

IUPAC9,10,11,12,21,22,23,24-octa(imidazol-1-yl)-3,6-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaene
SMILESc1ccc2c(c1)=c1c(-n3ccnc3)c(-n3ccnc3)c(-n3ccnc3)c(-n3ccnc3)c1=c1nccnc1=c1c(-n3ccnc3)c(-n3ccnc3)c(-n3ccnc3)c(-n3ccnc3)c1=2
InChIInChI=1S/C46H30N18/c1-2-4-32-31(3-1)33-35(41(59-17-9-49-25-59)45(63-21-13-53-29-63)43(61-19-11-51-27-61)39(33)57-15-7-47-23-57)37-38(56-6-5-55-37)36-34(32)40(58-16-8-48-24-58)44(62-20-12-52-28-62)46(64-22-14-54-30-64)42(36)60-18-10-50-26-60/h1-30H
InChIKeyMNOUFKJDPRKRGU-UHFFFAOYSA-N
MW834.87 g/mol
LogP5.42
Rot. Bonds8

About 9,10,11,12,21,22,23,24-octa(imidazol-1-yl)-3,6-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaene

9,10,11,12,21,22,23,24-octa(imidazol-1-yl)-3,6-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaene (PubChem CID 58732001) has the molecular formula C46H30N18 and a molecular weight of 834.87 g/mol. Its IUPAC name is 9,10,11,12,21,22,23,24-octa(imidazol-1-yl)-3,6-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaene.

Molecular Properties

Compound Name9,10,11,12,21,22,23,24-octa(imidazol-1-yl)-3,6-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaene
PubChem CID58732001
Molecular FormulaC46H30N18
Molecular Weight834.87 g/mol
Exact Mass834.29
IUPAC Name9,10,11,12,21,22,23,24-octa(imidazol-1-yl)-3,6-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaene
SMILESc1ccc2c(c1)=c1c(-n3ccnc3)c(-n3ccnc3)c(-n3ccnc3)c(-n3ccnc3)c1=c1nccnc1=c1c(-n3ccnc3)c(-n3ccnc3)c(-n3ccnc3)c(-n3ccnc3)c1=2
InChIInChI=1S/C46H30N18/c1-2-4-32-31(3-1)33-35(41(59-17-9-49-25-59)45(63-21-13-53-29-63)43(61-19-11-51-27-61)39(33)57-15-7-47-23-57)37-38(56-6-5-55-37)36-34(32)40(58-16-8-48-24-58)44(62-20-12-52-28-62)46(64-22-14-54-30-64)42(36)60-18-10-50-26-60/h1-30H
InChIKeyMNOUFKJDPRKRGU-UHFFFAOYSA-N
XLogP5.42
TPSA168.34 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500834.87
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Analyze 9,10,11,12,21,22,23,24-octa(imidazol-1-yl)-3,6-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9,10,11,12,21,22,23,24-octa(imidazol-1-yl)-3,6-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaene?
The IUPAC name of 9,10,11,12,21,22,23,24-octa(imidazol-1-yl)-3,6-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaene (CID 58732001) is 9,10,11,12,21,22,23,24-octa(imidazol-1-yl)-3,6-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaene.
What is the SMILES notation for 9,10,11,12,21,22,23,24-octa(imidazol-1-yl)-3,6-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaene?
The canonical SMILES for 9,10,11,12,21,22,23,24-octa(imidazol-1-yl)-3,6-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaene is c1ccc2c(c1)=c1c(-n3ccnc3)c(-n3ccnc3)c(-n3ccnc3)c(-n3ccnc3)c1=c1nccnc1=c1c(-n3ccnc3)c(-n3ccnc3)c(-n3ccnc3)c(-n3ccnc3)c1=2.
What is the InChIKey of 9,10,11,12,21,22,23,24-octa(imidazol-1-yl)-3,6-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaene?
The InChIKey is MNOUFKJDPRKRGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30N18/c1-2-4-32-31(3-1)33-35(41(59-17-9-49-25-59)45(63-21-13-53-29-63)43(61-19-11-51-27-61)39(33)57-15-7-47-23-57)37-38(56-6-5-55-37)36-34(32)40(58-16-8-48-24-58)44(62-20-12-52-28-62)46(64-22-14-54-30-64)42(36)60-18-10-50-26-60/h1-30H.
What are the key properties of 9,10,11,12,21,22,23,24-octa(imidazol-1-yl)-3,6-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaene?
9,10,11,12,21,22,23,24-octa(imidazol-1-yl)-3,6-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaene has a molecular weight of 834.87 g/mol, XLogP of 5.42, 8 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10,11,12,21,22,23,24-octa(imidazol-1-yl)-3,6-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaene is sourced from PubChem (CID 58732001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).