9,10,14,15,24,25,29,30-octaethyl-2,7,12,17,22,27,33,36-octakis-phenyl-4,5,19,20,31,32,34,35-octazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1,3,6(36),7,9,11(35),12,14,16,18,21(33),22,24,26(32),27,29-hexadecaene

C92H84N8 — CID 134944051

IUPAC9,10,14,15,24,25,29,30-octaethyl-2,7,12,17,22,27,33,36-octakis-phenyl-4,5,19,20,31,32,34,35-octazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1,3,6(36),7,9,11(35),12,14,16,18,21(33),22,24,26(32),27,29-hexadecaene
SMILESCCC1=C(CC)c2nc1c(-c1ccccc1)c1[nH]c(c(CC)c1CC)c(-c1ccccc1)c1n[nH]c(c(-c3ccccc3)c3nc(c(-c4ccccc4)c4[nH]c(c(CC)c4CC)c(-c4ccccc4)c4n[nH]c(c2-c2ccccc2)c4-c2ccccc2)C(CC)=C3CC)c1-c1ccccc1
InChIInChI=1S/C92H84N8/c1-9-65-69(13-5)85-75(59-45-29-19-30-46-59)89-79(63-53-37-23-38-54-63)90(98-97-89)77(61-49-33-21-34-50-61)87-71(15-7)67(11-3)83(95-87)74(58-43-27-18-28-44-58)84-68(12-4)72(16-8)88(96-84)78(62-51-35-22-36-52-62)92-80(64-55-39-24-40-56-64)91(99-100-92)76(60-47-31-20-32-48-60)86-70(14-6)66(10-2)82(94-86)73(81(65)93-85)57-41-25-17-26-42-57/h17-56,93,96H,9-16H2,1-8H3,(H,97,98)(H,99,100)/b81-73-,84-74+,85-75-,86-76-,87-77-,88-78+
InChIKeyPLTLLGQCRGIBAK-QVYKYUDHSA-N
MW1301.74 g/mol
LogP24.80
Rot. Bonds16

About 9,10,14,15,24,25,29,30-octaethyl-2,7,12,17,22,27,33,36-octakis-phenyl-4,5,19,20,31,32,34,35-octazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1,3,6(36),7,9,11(35),12,14,16,18,21(33),22,24,26(32),27,29-hexadecaene

9,10,14,15,24,25,29,30-octaethyl-2,7,12,17,22,27,33,36-octakis-phenyl-4,5,19,20,31,32,34,35-octazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1,3,6(36),7,9,11(35),12,14,16,18,21(33),22,24,26(32),27,29-hexadecaene (PubChem CID 134944051) has the molecular formula C92H84N8 and a molecular weight of 1301.74 g/mol. Its IUPAC name is 9,10,14,15,24,25,29,30-octaethyl-2,7,12,17,22,27,33,36-octakis-phenyl-4,5,19,20,31,32,34,35-octazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1,3,6(36),7,9,11(35),12,14,16,18,21(33),22,24,26(32),27,29-hexadecaene.

Molecular Properties

Compound Name9,10,14,15,24,25,29,30-octaethyl-2,7,12,17,22,27,33,36-octakis-phenyl-4,5,19,20,31,32,34,35-octazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1,3,6(36),7,9,11(35),12,14,16,18,21(33),22,24,26(32),27,29-hexadecaene
PubChem CID134944051
Molecular FormulaC92H84N8
Molecular Weight1301.74 g/mol
Exact Mass1300.68
IUPAC Name9,10,14,15,24,25,29,30-octaethyl-2,7,12,17,22,27,33,36-octakis-phenyl-4,5,19,20,31,32,34,35-octazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1,3,6(36),7,9,11(35),12,14,16,18,21(33),22,24,26(32),27,29-hexadecaene
SMILESCCC1=C(CC)c2nc1c(-c1ccccc1)c1[nH]c(c(CC)c1CC)c(-c1ccccc1)c1n[nH]c(c(-c3ccccc3)c3nc(c(-c4ccccc4)c4[nH]c(c(CC)c4CC)c(-c4ccccc4)c4n[nH]c(c2-c2ccccc2)c4-c2ccccc2)C(CC)=C3CC)c1-c1ccccc1
InChIInChI=1S/C92H84N8/c1-9-65-69(13-5)85-75(59-45-29-19-30-46-59)89-79(63-53-37-23-38-54-63)90(98-97-89)77(61-49-33-21-34-50-61)87-71(15-7)67(11-3)83(95-87)74(58-43-27-18-28-44-58)84-68(12-4)72(16-8)88(96-84)78(62-51-35-22-36-52-62)92-80(64-55-39-24-40-56-64)91(99-100-92)76(60-47-31-20-32-48-60)86-70(14-6)66(10-2)82(94-86)73(81(65)93-85)57-41-25-17-26-42-57/h17-56,93,96H,9-16H2,1-8H3,(H,97,98)(H,99,100)/b81-73-,84-74+,85-75-,86-76-,87-77-,88-78+
InChIKeyPLTLLGQCRGIBAK-QVYKYUDHSA-N
XLogP24.80
TPSA114.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms100
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001301.74
LogP ≤ 524.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 9,10,14,15,24,25,29,30-octaethyl-2,7,12,17,22,27,33,36-octakis-phenyl-4,5,19,20,31,32,34,35-octazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1,3,6(36),7,9,11(35),12,14,16,18,21(33),22,24,26(32),27,29-hexadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9,10,14,15,24,25,29,30-octaethyl-2,7,12,17,22,27,33,36-octakis-phenyl-4,5,19,20,31,32,34,35-octazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1,3,6(36),7,9,11(35),12,14,16,18,21(33),22,24,26(32),27,29-hexadecaene?
The IUPAC name of 9,10,14,15,24,25,29,30-octaethyl-2,7,12,17,22,27,33,36-octakis-phenyl-4,5,19,20,31,32,34,35-octazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1,3,6(36),7,9,11(35),12,14,16,18,21(33),22,24,26(32),27,29-hexadecaene (CID 134944051) is 9,10,14,15,24,25,29,30-octaethyl-2,7,12,17,22,27,33,36-octakis-phenyl-4,5,19,20,31,32,34,35-octazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1,3,6(36),7,9,11(35),12,14,16,18,21(33),22,24,26(32),27,29-hexadecaene.
What is the SMILES notation for 9,10,14,15,24,25,29,30-octaethyl-2,7,12,17,22,27,33,36-octakis-phenyl-4,5,19,20,31,32,34,35-octazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1,3,6(36),7,9,11(35),12,14,16,18,21(33),22,24,26(32),27,29-hexadecaene?
The canonical SMILES for 9,10,14,15,24,25,29,30-octaethyl-2,7,12,17,22,27,33,36-octakis-phenyl-4,5,19,20,31,32,34,35-octazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1,3,6(36),7,9,11(35),12,14,16,18,21(33),22,24,26(32),27,29-hexadecaene is CCC1=C(CC)c2nc1c(-c1ccccc1)c1[nH]c(c(CC)c1CC)c(-c1ccccc1)c1n[nH]c(c(-c3ccccc3)c3nc(c(-c4ccccc4)c4[nH]c(c(CC)c4CC)c(-c4ccccc4)c4n[nH]c(c2-c2ccccc2)c4-c2ccccc2)C(CC)=C3CC)c1-c1ccccc1.
What is the InChIKey of 9,10,14,15,24,25,29,30-octaethyl-2,7,12,17,22,27,33,36-octakis-phenyl-4,5,19,20,31,32,34,35-octazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1,3,6(36),7,9,11(35),12,14,16,18,21(33),22,24,26(32),27,29-hexadecaene?
The InChIKey is PLTLLGQCRGIBAK-QVYKYUDHSA-N. The full InChI is InChI=1S/C92H84N8/c1-9-65-69(13-5)85-75(59-45-29-19-30-46-59)89-79(63-53-37-23-38-54-63)90(98-97-89)77(61-49-33-21-34-50-61)87-71(15-7)67(11-3)83(95-87)74(58-43-27-18-28-44-58)84-68(12-4)72(16-8)88(96-84)78(62-51-35-22-36-52-62)92-80(64-55-39-24-40-56-64)91(99-100-92)76(60-47-31-20-32-48-60)86-70(14-6)66(10-2)82(94-86)73(81(65)93-85)57-41-25-17-26-42-57/h17-56,93,96H,9-16H2,1-8H3,(H,97,98)(H,99,100)/b81-73-,84-74+,85-75-,86-76-,87-77-,88-78+.
What are the key properties of 9,10,14,15,24,25,29,30-octaethyl-2,7,12,17,22,27,33,36-octakis-phenyl-4,5,19,20,31,32,34,35-octazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1,3,6(36),7,9,11(35),12,14,16,18,21(33),22,24,26(32),27,29-hexadecaene?
9,10,14,15,24,25,29,30-octaethyl-2,7,12,17,22,27,33,36-octakis-phenyl-4,5,19,20,31,32,34,35-octazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1,3,6(36),7,9,11(35),12,14,16,18,21(33),22,24,26(32),27,29-hexadecaene has a molecular weight of 1301.74 g/mol, XLogP of 24.80, 16 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10,14,15,24,25,29,30-octaethyl-2,7,12,17,22,27,33,36-octakis-phenyl-4,5,19,20,31,32,34,35-octazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1,3,6(36),7,9,11(35),12,14,16,18,21(33),22,24,26(32),27,29-hexadecaene is sourced from PubChem (CID 134944051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).