4,5,7,9,10,12,14,15-octakis-phenyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaene

C72H50N4 — CID 175542636

IUPAC4,5,7,9,10,12,14,15-octakis-phenyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaene
SMILESC1=c2[nH]c(c3ccccc23)=Cc2[nH]c(c(-c3ccccc3)c2-c2ccccc2)C(c2ccccc2)=c2[nH]c(c(-c3ccccc3)c2-c2ccccc2)=C(c2ccccc2)c2[nH]c1c(-c1ccccc1)c2-c1ccccc1
InChIInChI=1S/C72H50N4/c1-9-27-47(28-10-1)61-59-45-57-55-43-25-26-44-56(55)58(73-57)46-60-62(48-29-11-2-12-30-48)64(50-33-15-4-16-34-50)70(75-60)68(54-41-23-8-24-42-54)72-66(52-37-19-6-20-38-52)65(51-35-17-5-18-36-51)71(76-72)67(53-39-21-7-22-40-53)69(74-59)63(61)49-31-13-3-14-32-49/h1-46,73-76H
InChIKeyOCFIGCQNXLDRGM-UHFFFAOYSA-N
MW971.22 g/mol
LogP14.62
Rot. Bonds8

About 4,5,7,9,10,12,14,15-octakis-phenyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaene

4,5,7,9,10,12,14,15-octakis-phenyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaene (PubChem CID 175542636) has the molecular formula C72H50N4 and a molecular weight of 971.22 g/mol. Its IUPAC name is 4,5,7,9,10,12,14,15-octakis-phenyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaene.

Molecular Properties

Compound Name4,5,7,9,10,12,14,15-octakis-phenyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaene
PubChem CID175542636
Molecular FormulaC72H50N4
Molecular Weight971.22 g/mol
Exact Mass970.40
IUPAC Name4,5,7,9,10,12,14,15-octakis-phenyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaene
SMILESC1=c2[nH]c(c3ccccc23)=Cc2[nH]c(c(-c3ccccc3)c2-c2ccccc2)C(c2ccccc2)=c2[nH]c(c(-c3ccccc3)c2-c2ccccc2)=C(c2ccccc2)c2[nH]c1c(-c1ccccc1)c2-c1ccccc1
InChIInChI=1S/C72H50N4/c1-9-27-47(28-10-1)61-59-45-57-55-43-25-26-44-56(55)58(73-57)46-60-62(48-29-11-2-12-30-48)64(50-33-15-4-16-34-50)70(75-60)68(54-41-23-8-24-42-54)72-66(52-37-19-6-20-38-52)65(51-35-17-5-18-36-51)71(76-72)67(53-39-21-7-22-40-53)69(74-59)63(61)49-31-13-3-14-32-49/h1-46,73-76H
InChIKeyOCFIGCQNXLDRGM-UHFFFAOYSA-N
XLogP14.62
TPSA63.16 Ų
H-Bond Donors4
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500971.22
LogP ≤ 514.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 100

Analyze 4,5,7,9,10,12,14,15-octakis-phenyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-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 4,5,7,9,10,12,14,15-octakis-phenyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaene?
The IUPAC name of 4,5,7,9,10,12,14,15-octakis-phenyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaene (CID 175542636) is 4,5,7,9,10,12,14,15-octakis-phenyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaene.
What is the SMILES notation for 4,5,7,9,10,12,14,15-octakis-phenyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaene?
The canonical SMILES for 4,5,7,9,10,12,14,15-octakis-phenyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaene is C1=c2[nH]c(c3ccccc23)=Cc2[nH]c(c(-c3ccccc3)c2-c2ccccc2)C(c2ccccc2)=c2[nH]c(c(-c3ccccc3)c2-c2ccccc2)=C(c2ccccc2)c2[nH]c1c(-c1ccccc1)c2-c1ccccc1.
What is the InChIKey of 4,5,7,9,10,12,14,15-octakis-phenyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaene?
The InChIKey is OCFIGCQNXLDRGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H50N4/c1-9-27-47(28-10-1)61-59-45-57-55-43-25-26-44-56(55)58(73-57)46-60-62(48-29-11-2-12-30-48)64(50-33-15-4-16-34-50)70(75-60)68(54-41-23-8-24-42-54)72-66(52-37-19-6-20-38-52)65(51-35-17-5-18-36-51)71(76-72)67(53-39-21-7-22-40-53)69(74-59)63(61)49-31-13-3-14-32-49/h1-46,73-76H.
What are the key properties of 4,5,7,9,10,12,14,15-octakis-phenyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaene?
4,5,7,9,10,12,14,15-octakis-phenyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaene has a molecular weight of 971.22 g/mol, XLogP of 14.62, 8 rotatable bonds, 4 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,7,9,10,12,14,15-octakis-phenyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaene is sourced from PubChem (CID 175542636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).