4,9,10,11,12,16,21,22,23,24-decakis-phenyl-3,5,15,17-tetrazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene

C80H52N4 — CID 58731980

IUPAC4,9,10,11,12,16,21,22,23,24-decakis-phenyl-3,5,15,17-tetrazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene
SMILESc1ccc(-c2ncc3c(n2)-c2c(-c4ccccc4)c(-c4ccccc4)c(-c4ccccc4)c(-c4ccccc4)c2-c2cnc(-c4ccccc4)nc2-c2c(-c4ccccc4)c(-c4ccccc4)c(-c4ccccc4)c(-c4ccccc4)c2-3)cc1
InChIInChI=1S/C80H52N4/c1-11-31-53(32-12-1)65-67(55-35-15-3-16-36-55)71(59-43-23-7-24-44-59)75-73(69(65)57-39-19-5-20-40-57)63-51-81-79(61-47-27-9-28-48-61)83-77(63)76-72(60-45-25-8-26-46-60)68(56-37-17-4-18-38-56)66(54-33-13-2-14-34-54)70(58-41-21-6-22-42-58)74(76)64-52-82-80(84-78(64)75)62-49-29-10-30-50-62/h1-52H/b73-63-,74-64-,77-76+,78-75+
InChIKeySQQNXRAZDHZHNI-GPGOPEMCSA-N
MW1069.32 g/mol
LogP20.92
Rot. Bonds10

About 4,9,10,11,12,16,21,22,23,24-decakis-phenyl-3,5,15,17-tetrazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene

4,9,10,11,12,16,21,22,23,24-decakis-phenyl-3,5,15,17-tetrazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene (PubChem CID 58731980) has the molecular formula C80H52N4 and a molecular weight of 1069.32 g/mol. Its IUPAC name is 4,9,10,11,12,16,21,22,23,24-decakis-phenyl-3,5,15,17-tetrazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene.

Molecular Properties

Compound Name4,9,10,11,12,16,21,22,23,24-decakis-phenyl-3,5,15,17-tetrazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene
PubChem CID58731980
Molecular FormulaC80H52N4
Molecular Weight1069.32 g/mol
Exact Mass1068.42
IUPAC Name4,9,10,11,12,16,21,22,23,24-decakis-phenyl-3,5,15,17-tetrazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene
SMILESc1ccc(-c2ncc3c(n2)-c2c(-c4ccccc4)c(-c4ccccc4)c(-c4ccccc4)c(-c4ccccc4)c2-c2cnc(-c4ccccc4)nc2-c2c(-c4ccccc4)c(-c4ccccc4)c(-c4ccccc4)c(-c4ccccc4)c2-3)cc1
InChIInChI=1S/C80H52N4/c1-11-31-53(32-12-1)65-67(55-35-15-3-16-36-55)71(59-43-23-7-24-44-59)75-73(69(65)57-39-19-5-20-40-57)63-51-81-79(61-47-27-9-28-48-61)83-77(63)76-72(60-45-25-8-26-46-60)68(56-37-17-4-18-38-56)66(54-33-13-2-14-34-54)70(58-41-21-6-22-42-58)74(76)64-52-82-80(84-78(64)75)62-49-29-10-30-50-62/h1-52H/b73-63-,74-64-,77-76+,78-75+
InChIKeySQQNXRAZDHZHNI-GPGOPEMCSA-N
XLogP20.92
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001069.32
LogP ≤ 520.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4,9,10,11,12,16,21,22,23,24-decakis-phenyl-3,5,15,17-tetrazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,9,10,11,12,16,21,22,23,24-decakis-phenyl-3,5,15,17-tetrazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene?
The IUPAC name of 4,9,10,11,12,16,21,22,23,24-decakis-phenyl-3,5,15,17-tetrazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene (CID 58731980) is 4,9,10,11,12,16,21,22,23,24-decakis-phenyl-3,5,15,17-tetrazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene.
What is the SMILES notation for 4,9,10,11,12,16,21,22,23,24-decakis-phenyl-3,5,15,17-tetrazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene?
The canonical SMILES for 4,9,10,11,12,16,21,22,23,24-decakis-phenyl-3,5,15,17-tetrazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene is c1ccc(-c2ncc3c(n2)-c2c(-c4ccccc4)c(-c4ccccc4)c(-c4ccccc4)c(-c4ccccc4)c2-c2cnc(-c4ccccc4)nc2-c2c(-c4ccccc4)c(-c4ccccc4)c(-c4ccccc4)c(-c4ccccc4)c2-3)cc1.
What is the InChIKey of 4,9,10,11,12,16,21,22,23,24-decakis-phenyl-3,5,15,17-tetrazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene?
The InChIKey is SQQNXRAZDHZHNI-GPGOPEMCSA-N. The full InChI is InChI=1S/C80H52N4/c1-11-31-53(32-12-1)65-67(55-35-15-3-16-36-55)71(59-43-23-7-24-44-59)75-73(69(65)57-39-19-5-20-40-57)63-51-81-79(61-47-27-9-28-48-61)83-77(63)76-72(60-45-25-8-26-46-60)68(56-37-17-4-18-38-56)66(54-33-13-2-14-34-54)70(58-41-21-6-22-42-58)74(76)64-52-82-80(84-78(64)75)62-49-29-10-30-50-62/h1-52H/b73-63-,74-64-,77-76+,78-75+.
What are the key properties of 4,9,10,11,12,16,21,22,23,24-decakis-phenyl-3,5,15,17-tetrazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene?
4,9,10,11,12,16,21,22,23,24-decakis-phenyl-3,5,15,17-tetrazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene has a molecular weight of 1069.32 g/mol, XLogP of 20.92, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9,10,11,12,16,21,22,23,24-decakis-phenyl-3,5,15,17-tetrazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene is sourced from PubChem (CID 58731980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).