3,14-bis(3,5-ditert-butylphenyl)-21,28-bis(3-phenylphenyl)nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecaene

C86H74 — CID 58282384

IUPAC3,14-bis(3,5-ditert-butylphenyl)-21,28-bis(3-phenylphenyl)nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecaene
SMILESCC(C)(C)c1cc(-c2c3c(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4cc5ccccc5cc24)=c2ccc4c5c(ccc=3c25)=c2c(-c3cccc(-c5ccccc5)c3)c3ccccc3c(-c3cccc(-c5ccccc5)c3)c2=4)cc(C(C)(C)C)c1
InChIInChI=1S/C86H74/c1-83(2,3)61-43-59(44-62(49-61)84(4,5)6)75-71-47-55-29-19-20-30-56(55)48-72(71)76(60-45-63(85(7,8)9)50-64(46-60)86(10,11)12)82-70-40-38-68-77-67(37-39-69(78(70)77)81(75)82)79-73(57-33-23-31-53(41-57)51-25-15-13-16-26-51)65-35-21-22-36-66(65)74(80(68)79)58-34-24-32-54(42-58)52-27-17-14-18-28-52/h13-50H,1-12H3
InChIKeyFHVAPPFEQREKBU-UHFFFAOYSA-N
MW1107.54 g/mol
LogP23.27
Rot. Bonds6

About 3,14-bis(3,5-ditert-butylphenyl)-21,28-bis(3-phenylphenyl)nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecaene

3,14-bis(3,5-ditert-butylphenyl)-21,28-bis(3-phenylphenyl)nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecaene (PubChem CID 58282384) has the molecular formula C86H74 and a molecular weight of 1107.54 g/mol. Its IUPAC name is 3,14-bis(3,5-ditert-butylphenyl)-21,28-bis(3-phenylphenyl)nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecaene.

Molecular Properties

Compound Name3,14-bis(3,5-ditert-butylphenyl)-21,28-bis(3-phenylphenyl)nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecaene
PubChem CID58282384
Molecular FormulaC86H74
Molecular Weight1107.54 g/mol
Exact Mass1106.58
IUPAC Name3,14-bis(3,5-ditert-butylphenyl)-21,28-bis(3-phenylphenyl)nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecaene
SMILESCC(C)(C)c1cc(-c2c3c(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4cc5ccccc5cc24)=c2ccc4c5c(ccc=3c25)=c2c(-c3cccc(-c5ccccc5)c3)c3ccccc3c(-c3cccc(-c5ccccc5)c3)c2=4)cc(C(C)(C)C)c1
InChIInChI=1S/C86H74/c1-83(2,3)61-43-59(44-62(49-61)84(4,5)6)75-71-47-55-29-19-20-30-56(55)48-72(71)76(60-45-63(85(7,8)9)50-64(46-60)86(10,11)12)82-70-40-38-68-77-67(37-39-69(78(70)77)81(75)82)79-73(57-33-23-31-53(41-57)51-25-15-13-16-26-51)65-35-21-22-36-66(65)74(80(68)79)58-34-24-32-54(42-58)52-27-17-14-18-28-52/h13-50H,1-12H3
InChIKeyFHVAPPFEQREKBU-UHFFFAOYSA-N
XLogP23.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001107.54
LogP ≤ 523.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 3,14-bis(3,5-ditert-butylphenyl)-21,28-bis(3-phenylphenyl)nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecaene with MolForge

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Related Compounds

3,14-bis(3,5-diphenylphenyl)-21,28-bis(3-phenylphenyl)nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecaene
CID 58282370
3,21-bis[3,5-bis(trifluoromethyl)phenyl]-14,28-bis(3-tert-butylphenyl)nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecaene
CID 88934699
25-tert-butyl-21,28-bis(3,5-ditert-butylphenyl)-5,12-dinaphthalen-2-yl-3,8,14-triphenylnonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecaene
CID 58282388
3,14,21,28-tetrakis(3,5-ditert-butylphenyl)-5,12-diphenylnonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecaene
CID 58282295
3,14-bis(4-tert-butyl-3,5-dimethylphenyl)-21,28-bis[3-(trifluoromethyl)phenyl]nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecaene
CID 58282195
9-(4-tert-butylphenyl)-10-[6-(3-phenylphenyl)naphthalen-2-yl]anthracene
CID 58590190
3,21-bis(2-tert-butylphenyl)-14,28-diphenylnonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(33),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30(34),31-heptadecaene;21,28-bis(3,5-ditert-butylphenyl)-3,14-diphenylnonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(33),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30(34),31-heptadecaene;21,28-bis(3,5-dimethylphenyl)-3,14-bis(3-methylphenyl)nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(33),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30(34),31-heptadecaene;3,14-diphenyl-21,28-bis(3-phenylphenyl)nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(33),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30(34),31-heptadecaene
CID 161015590
2-tert-butyl-9,10-bis(3-phenylphenyl)anthracene
CID 58672219
2-tert-butyl-9-naphthalen-2-yl-10-[2-[3-(3-phenylphenyl)phenyl]phenyl]anthracene
CID 58965769
5,12-bis(3-naphthalen-2-ylphenyl)tetracene
CID 58434984
2-tert-butyl-9,10-dinaphthalen-2-yl-6-phenylanthracene
CID 59342691
9-(3-phenylphenyl)-10-[6-[10-(3-phenylphenyl)anthracen-9-yl]naphthalen-2-yl]anthracene
CID 153438367

Frequently Asked Questions

What is the IUPAC name of 3,14-bis(3,5-ditert-butylphenyl)-21,28-bis(3-phenylphenyl)nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecaene?
The IUPAC name of 3,14-bis(3,5-ditert-butylphenyl)-21,28-bis(3-phenylphenyl)nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecaene (CID 58282384) is 3,14-bis(3,5-ditert-butylphenyl)-21,28-bis(3-phenylphenyl)nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecaene.
What is the SMILES notation for 3,14-bis(3,5-ditert-butylphenyl)-21,28-bis(3-phenylphenyl)nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecaene?
The canonical SMILES for 3,14-bis(3,5-ditert-butylphenyl)-21,28-bis(3-phenylphenyl)nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecaene is CC(C)(C)c1cc(-c2c3c(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4cc5ccccc5cc24)=c2ccc4c5c(ccc=3c25)=c2c(-c3cccc(-c5ccccc5)c3)c3ccccc3c(-c3cccc(-c5ccccc5)c3)c2=4)cc(C(C)(C)C)c1.
What is the InChIKey of 3,14-bis(3,5-ditert-butylphenyl)-21,28-bis(3-phenylphenyl)nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecaene?
The InChIKey is FHVAPPFEQREKBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H74/c1-83(2,3)61-43-59(44-62(49-61)84(4,5)6)75-71-47-55-29-19-20-30-56(55)48-72(71)76(60-45-63(85(7,8)9)50-64(46-60)86(10,11)12)82-70-40-38-68-77-67(37-39-69(78(70)77)81(75)82)79-73(57-33-23-31-53(41-57)51-25-15-13-16-26-51)65-35-21-22-36-66(65)74(80(68)79)58-34-24-32-54(42-58)52-27-17-14-18-28-52/h13-50H,1-12H3.
What are the key properties of 3,14-bis(3,5-ditert-butylphenyl)-21,28-bis(3-phenylphenyl)nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecaene?
3,14-bis(3,5-ditert-butylphenyl)-21,28-bis(3-phenylphenyl)nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecaene has a molecular weight of 1107.54 g/mol, XLogP of 23.27, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,14-bis(3,5-ditert-butylphenyl)-21,28-bis(3-phenylphenyl)nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecaene is sourced from PubChem (CID 58282384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).