4,7,13,16,22,25-hexakis-phenyl-2,9,11,18,20,27-hexazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(27),3,5,7,9,12,14,16,18,21,23,25-dodecaene

C57H36N6 — CID 59837017

IUPAC4,7,13,16,22,25-hexakis-phenyl-2,9,11,18,20,27-hexazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(27),3,5,7,9,12,14,16,18,21,23,25-dodecaene
SMILESc1ccc(-c2ccc(-c3ccccc3)c3c2nc2n3c3nc4c(-c5ccccc5)ccc(-c5ccccc5)c4n3c3nc4c(-c5ccccc5)ccc(-c5ccccc5)c4n23)cc1
InChIInChI=1S/C57H36N6/c1-7-19-37(20-8-1)43-31-34-46(40-25-13-4-14-26-40)52-49(43)58-55-61(52)56-59-51-45(39-23-11-3-12-24-39)33-36-48(42-29-17-6-18-30-42)54(51)63(56)57-60-50-44(38-21-9-2-10-22-38)32-35-47(53(50)62(55)57)41-27-15-5-16-28-41/h1-36H
InChIKeyGEAOMICQFODNEL-UHFFFAOYSA-N
MW804.96 g/mol
LogP14.09
Rot. Bonds6

About 4,7,13,16,22,25-hexakis-phenyl-2,9,11,18,20,27-hexazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(27),3,5,7,9,12,14,16,18,21,23,25-dodecaene

4,7,13,16,22,25-hexakis-phenyl-2,9,11,18,20,27-hexazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(27),3,5,7,9,12,14,16,18,21,23,25-dodecaene (PubChem CID 59837017) has the molecular formula C57H36N6 and a molecular weight of 804.96 g/mol. Its IUPAC name is 4,7,13,16,22,25-hexakis-phenyl-2,9,11,18,20,27-hexazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(27),3,5,7,9,12,14,16,18,21,23,25-dodecaene.

Molecular Properties

Compound Name4,7,13,16,22,25-hexakis-phenyl-2,9,11,18,20,27-hexazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(27),3,5,7,9,12,14,16,18,21,23,25-dodecaene
PubChem CID59837017
Molecular FormulaC57H36N6
Molecular Weight804.96 g/mol
Exact Mass804.30
IUPAC Name4,7,13,16,22,25-hexakis-phenyl-2,9,11,18,20,27-hexazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(27),3,5,7,9,12,14,16,18,21,23,25-dodecaene
SMILESc1ccc(-c2ccc(-c3ccccc3)c3c2nc2n3c3nc4c(-c5ccccc5)ccc(-c5ccccc5)c4n3c3nc4c(-c5ccccc5)ccc(-c5ccccc5)c4n23)cc1
InChIInChI=1S/C57H36N6/c1-7-19-37(20-8-1)43-31-34-46(40-25-13-4-14-26-40)52-49(43)58-55-61(52)56-59-51-45(39-23-11-3-12-24-39)33-36-48(42-29-17-6-18-30-42)54(51)63(56)57-60-50-44(38-21-9-2-10-22-38)32-35-47(53(50)62(55)57)41-27-15-5-16-28-41/h1-36H
InChIKeyGEAOMICQFODNEL-UHFFFAOYSA-N
XLogP14.09
TPSA51.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.96
LogP ≤ 514.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4,7,13,16,22,25-hexakis-phenyl-2,9,11,18,20,27-hexazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(27),3,5,7,9,12,14,16,18,21,23,25-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,7,13,16,22,25-hexakis-phenyl-2,9,11,18,20,27-hexazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(27),3,5,7,9,12,14,16,18,21,23,25-dodecaene?
The IUPAC name of 4,7,13,16,22,25-hexakis-phenyl-2,9,11,18,20,27-hexazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(27),3,5,7,9,12,14,16,18,21,23,25-dodecaene (CID 59837017) is 4,7,13,16,22,25-hexakis-phenyl-2,9,11,18,20,27-hexazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(27),3,5,7,9,12,14,16,18,21,23,25-dodecaene.
What is the SMILES notation for 4,7,13,16,22,25-hexakis-phenyl-2,9,11,18,20,27-hexazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(27),3,5,7,9,12,14,16,18,21,23,25-dodecaene?
The canonical SMILES for 4,7,13,16,22,25-hexakis-phenyl-2,9,11,18,20,27-hexazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(27),3,5,7,9,12,14,16,18,21,23,25-dodecaene is c1ccc(-c2ccc(-c3ccccc3)c3c2nc2n3c3nc4c(-c5ccccc5)ccc(-c5ccccc5)c4n3c3nc4c(-c5ccccc5)ccc(-c5ccccc5)c4n23)cc1.
What is the InChIKey of 4,7,13,16,22,25-hexakis-phenyl-2,9,11,18,20,27-hexazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(27),3,5,7,9,12,14,16,18,21,23,25-dodecaene?
The InChIKey is GEAOMICQFODNEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H36N6/c1-7-19-37(20-8-1)43-31-34-46(40-25-13-4-14-26-40)52-49(43)58-55-61(52)56-59-51-45(39-23-11-3-12-24-39)33-36-48(42-29-17-6-18-30-42)54(51)63(56)57-60-50-44(38-21-9-2-10-22-38)32-35-47(53(50)62(55)57)41-27-15-5-16-28-41/h1-36H.
What are the key properties of 4,7,13,16,22,25-hexakis-phenyl-2,9,11,18,20,27-hexazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(27),3,5,7,9,12,14,16,18,21,23,25-dodecaene?
4,7,13,16,22,25-hexakis-phenyl-2,9,11,18,20,27-hexazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(27),3,5,7,9,12,14,16,18,21,23,25-dodecaene has a molecular weight of 804.96 g/mol, XLogP of 14.09, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7,13,16,22,25-hexakis-phenyl-2,9,11,18,20,27-hexazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(27),3,5,7,9,12,14,16,18,21,23,25-dodecaene is sourced from PubChem (CID 59837017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).