12,15,22,25,40,43,50,53-octazatridecacyclo[52.2.2.28,11.214,17.220,23.226,29.236,39.242,45.248,51.02,7.016,21.030,35.044,49]doheptaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71-hexatriacontaene

C64H40N8 — CID 146029631

IUPAC12,15,22,25,40,43,50,53-octazatridecacyclo[52.2.2.28,11.214,17.220,23.226,29.236,39.242,45.248,51.02,7.016,21.030,35.044,49]doheptaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71-hexatriacontaene
SMILESC1=c2ccc3ccc4ccc(nc4c3n2)=CN=c2ccc(cc2)=c2ccccc2=c2ccc(cc2)=NC=c2ccc3ccc4ccc(nc4c3n2)=CN=c2ccc(cc2)=c2ccccc2=c2ccc(cc2)=N1
InChIInChI=1S/C64H40N8/c1-2-6-58-42-15-27-50(28-16-42)66-38-54-34-22-46-11-12-48-24-36-56(72-64(48)63(46)70-54)40-68-52-31-19-44(20-32-52)60-8-4-3-7-59(60)43-17-29-51(30-18-43)67-39-55-35-23-47-10-9-45-21-33-53(69-61(45)62(47)71-55)37-65-49-25-13-41(14-26-49)57(58)5-1/h1-40H/b53-37?,54-38?,55-39?,56-40?,57-41-,58-42-,59-43-,60-44-,65-37?,65-49-,66-38?,66-50-,67-39?,67-51-,68-40?,68-52-
InChIKeyJCXNLLRQORHVLW-IBPOHNAISA-N
MW921.08 g/mol
LogP7.57
Rot. Bonds

About 12,15,22,25,40,43,50,53-octazatridecacyclo[52.2.2.28,11.214,17.220,23.226,29.236,39.242,45.248,51.02,7.016,21.030,35.044,49]doheptaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71-hexatriacontaene

12,15,22,25,40,43,50,53-octazatridecacyclo[52.2.2.28,11.214,17.220,23.226,29.236,39.242,45.248,51.02,7.016,21.030,35.044,49]doheptaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71-hexatriacontaene (PubChem CID 146029631) has the molecular formula C64H40N8 and a molecular weight of 921.08 g/mol. Its IUPAC name is 12,15,22,25,40,43,50,53-octazatridecacyclo[52.2.2.28,11.214,17.220,23.226,29.236,39.242,45.248,51.02,7.016,21.030,35.044,49]doheptaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71-hexatriacontaene.

Molecular Properties

Compound Name12,15,22,25,40,43,50,53-octazatridecacyclo[52.2.2.28,11.214,17.220,23.226,29.236,39.242,45.248,51.02,7.016,21.030,35.044,49]doheptaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71-hexatriacontaene
PubChem CID146029631
Molecular FormulaC64H40N8
Molecular Weight921.08 g/mol
Exact Mass920.34
IUPAC Name12,15,22,25,40,43,50,53-octazatridecacyclo[52.2.2.28,11.214,17.220,23.226,29.236,39.242,45.248,51.02,7.016,21.030,35.044,49]doheptaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71-hexatriacontaene
SMILESC1=c2ccc3ccc4ccc(nc4c3n2)=CN=c2ccc(cc2)=c2ccccc2=c2ccc(cc2)=NC=c2ccc3ccc4ccc(nc4c3n2)=CN=c2ccc(cc2)=c2ccccc2=c2ccc(cc2)=N1
InChIInChI=1S/C64H40N8/c1-2-6-58-42-15-27-50(28-16-42)66-38-54-34-22-46-11-12-48-24-36-56(72-64(48)63(46)70-54)40-68-52-31-19-44(20-32-52)60-8-4-3-7-59(60)43-17-29-51(30-18-43)67-39-55-35-23-47-10-9-45-21-33-53(69-61(45)62(47)71-55)37-65-49-25-13-41(14-26-49)57(58)5-1/h1-40H/b53-37?,54-38?,55-39?,56-40?,57-41-,58-42-,59-43-,60-44-,65-37?,65-49-,66-38?,66-50-,67-39?,67-51-,68-40?,68-52-
InChIKeyJCXNLLRQORHVLW-IBPOHNAISA-N
XLogP7.57
TPSA101.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.08
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 12,15,22,25,40,43,50,53-octazatridecacyclo[52.2.2.28,11.214,17.220,23.226,29.236,39.242,45.248,51.02,7.016,21.030,35.044,49]doheptaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71-hexatriacontaene with MolForge

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Related Compounds

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ZINC 2,10,18,26-tetrazapentacyclo[26.4.0.04,9.012,17.020,25]dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaene
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Nickel(2+);2,10,18,26-tetrazapentacyclo[26.4.0.04,9.012,17.020,25]dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaene
CID 4612211
Copper 2,10,18,26-tetrazapentacyclo[26.4.0.04,9.012,17.020,25]dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaene
CID 5000843

Frequently Asked Questions

What is the IUPAC name of 12,15,22,25,40,43,50,53-octazatridecacyclo[52.2.2.28,11.214,17.220,23.226,29.236,39.242,45.248,51.02,7.016,21.030,35.044,49]doheptaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71-hexatriacontaene?
The IUPAC name of 12,15,22,25,40,43,50,53-octazatridecacyclo[52.2.2.28,11.214,17.220,23.226,29.236,39.242,45.248,51.02,7.016,21.030,35.044,49]doheptaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71-hexatriacontaene (CID 146029631) is 12,15,22,25,40,43,50,53-octazatridecacyclo[52.2.2.28,11.214,17.220,23.226,29.236,39.242,45.248,51.02,7.016,21.030,35.044,49]doheptaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71-hexatriacontaene.
What is the SMILES notation for 12,15,22,25,40,43,50,53-octazatridecacyclo[52.2.2.28,11.214,17.220,23.226,29.236,39.242,45.248,51.02,7.016,21.030,35.044,49]doheptaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71-hexatriacontaene?
The canonical SMILES for 12,15,22,25,40,43,50,53-octazatridecacyclo[52.2.2.28,11.214,17.220,23.226,29.236,39.242,45.248,51.02,7.016,21.030,35.044,49]doheptaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71-hexatriacontaene is C1=c2ccc3ccc4ccc(nc4c3n2)=CN=c2ccc(cc2)=c2ccccc2=c2ccc(cc2)=NC=c2ccc3ccc4ccc(nc4c3n2)=CN=c2ccc(cc2)=c2ccccc2=c2ccc(cc2)=N1.
What is the InChIKey of 12,15,22,25,40,43,50,53-octazatridecacyclo[52.2.2.28,11.214,17.220,23.226,29.236,39.242,45.248,51.02,7.016,21.030,35.044,49]doheptaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71-hexatriacontaene?
The InChIKey is JCXNLLRQORHVLW-IBPOHNAISA-N. The full InChI is InChI=1S/C64H40N8/c1-2-6-58-42-15-27-50(28-16-42)66-38-54-34-22-46-11-12-48-24-36-56(72-64(48)63(46)70-54)40-68-52-31-19-44(20-32-52)60-8-4-3-7-59(60)43-17-29-51(30-18-43)67-39-55-35-23-47-10-9-45-21-33-53(69-61(45)62(47)71-55)37-65-49-25-13-41(14-26-49)57(58)5-1/h1-40H/b53-37?,54-38?,55-39?,56-40?,57-41-,58-42-,59-43-,60-44-,65-37?,65-49-,66-38?,66-50-,67-39?,67-51-,68-40?,68-52-.
What are the key properties of 12,15,22,25,40,43,50,53-octazatridecacyclo[52.2.2.28,11.214,17.220,23.226,29.236,39.242,45.248,51.02,7.016,21.030,35.044,49]doheptaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71-hexatriacontaene?
12,15,22,25,40,43,50,53-octazatridecacyclo[52.2.2.28,11.214,17.220,23.226,29.236,39.242,45.248,51.02,7.016,21.030,35.044,49]doheptaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71-hexatriacontaene has a molecular weight of 921.08 g/mol, XLogP of 7.57, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12,15,22,25,40,43,50,53-octazatridecacyclo[52.2.2.28,11.214,17.220,23.226,29.236,39.242,45.248,51.02,7.016,21.030,35.044,49]doheptaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71-hexatriacontaene is sourced from PubChem (CID 146029631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).