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

C104H90 — CID 58282388

IUPAC25-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
SMILESCC(C)(C)c1cc(-c2c3c(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4cc(C(C)(C)C)ccc24)=c2ccc4c5c(ccc=3c25)=c2c(-c3ccccc3)c3c(-c5ccc6ccccc6c5)c5ccc(-c6ccccc6)cc5c(-c5ccc6ccccc6c5)c3c(-c3ccccc3)c2=4)cc(C(C)(C)C)c1
InChIInChI=1S/C104H90/c1-100(2,3)73-44-46-79-85(60-73)89(72-55-76(103(10,11)12)59-77(56-72)104(13,14)15)95-81-48-50-83-93-82(49-47-80(92(81)93)94(95)88(79)71-53-74(101(4,5)6)58-75(54-71)102(7,8)9)96-90(64-33-21-17-22-34-64)98-86(69-41-39-62-31-25-27-37-66(62)51-69)78-45-43-68(61-29-19-16-20-30-61)57-84(78)87(70-42-40-63-32-26-28-38-67(63)52-70)99(98)91(97(83)96)65-35-23-18-24-36-65/h16-60H,1-15H3
InChIKeyVWKVZNXOAHLOBS-UHFFFAOYSA-N
MW1339.86 g/mol
LogP28.54
Rot. Bonds7

About 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

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 (PubChem CID 58282388) has the molecular formula C104H90 and a molecular weight of 1339.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name25-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
PubChem CID58282388
Molecular FormulaC104H90
Molecular Weight1339.86 g/mol
Exact Mass1338.70
IUPAC Name25-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
SMILESCC(C)(C)c1cc(-c2c3c(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4cc(C(C)(C)C)ccc24)=c2ccc4c5c(ccc=3c25)=c2c(-c3ccccc3)c3c(-c5ccc6ccccc6c5)c5ccc(-c6ccccc6)cc5c(-c5ccc6ccccc6c5)c3c(-c3ccccc3)c2=4)cc(C(C)(C)C)c1
InChIInChI=1S/C104H90/c1-100(2,3)73-44-46-79-85(60-73)89(72-55-76(103(10,11)12)59-77(56-72)104(13,14)15)95-81-48-50-83-93-82(49-47-80(92(81)93)94(95)88(79)71-53-74(101(4,5)6)58-75(54-71)102(7,8)9)96-90(64-33-21-17-22-34-64)98-86(69-41-39-62-31-25-27-37-66(62)51-69)78-45-43-68(61-29-19-16-20-30-61)57-84(78)87(70-42-40-63-32-26-28-38-67(63)52-70)99(98)91(97(83)96)65-35-23-18-24-36-65/h16-60H,1-15H3
InChIKeyVWKVZNXOAHLOBS-UHFFFAOYSA-N
XLogP28.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms104
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001339.86
LogP ≤ 528.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
2-tert-butyl-9,10-dinaphthalen-2-yl-6-phenylanthracene
CID 59342691
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
7-tert-butyl-3,10-dinaphthalen-2-ylpentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4(9),5,7,10,12,15,17,19,21-undecaene;18-tert-butyl-3,10-dinaphthalen-2-ylpentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene;7-tert-butyl-3,10-dinaphthalen-2-yl-18-phenylpentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4(9),5,7,10,12,15(20),16,18,21-undecaene
CID 157104770
2,6-ditert-butyl-9-(4-naphthalen-2-ylphenyl)-10-(2-phenylphenyl)anthracene
CID 58830813
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
9-naphthalen-2-yl-10-phenyl-2,6-bis(4-phenylphenyl)anthracene
CID 123814094
2,6-dinaphthalen-2-yl-9,10-diphenylanthracene;9,10-dinaphthalen-2-yl-2,6-diphenylanthracene;2,6,9,10-tetraphenylanthracene
CID 158610723
2-tert-butyl-9-naphthalen-2-yl-10-[2-[3-(3-phenylphenyl)phenyl]phenyl]anthracene
CID 58965769
7-tert-butyl-3,10-dinaphthalen-2-ylpentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4(9),5,7,10,12,15,17,19,21-undecaene
CID 58453918
2,8-ditert-butyl-6,12-bis(4-methylphenyl)-5,11-diphenyltetracene
CID 162426507
10-naphthalen-2-yl-2-(4-naphthalen-2-ylphenyl)-9-phenylanthracene
CID 166566465

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1cc(-c2c3c(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4cc(C(C)(C)C)ccc24)=c2ccc4c5c(ccc=3c25)=c2c(-c3ccccc3)c3c(-c5ccc6ccccc6c5)c5ccc(-c6ccccc6)cc5c(-c5ccc6ccccc6c5)c3c(-c3ccccc3)c2=4)cc(C(C)(C)C)c1.
What is the InChIKey of 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?
The InChIKey is VWKVZNXOAHLOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C104H90/c1-100(2,3)73-44-46-79-85(60-73)89(72-55-76(103(10,11)12)59-77(56-72)104(13,14)15)95-81-48-50-83-93-82(49-47-80(92(81)93)94(95)88(79)71-53-74(101(4,5)6)58-75(54-71)102(7,8)9)96-90(64-33-21-17-22-34-64)98-86(69-41-39-62-31-25-27-37-66(62)51-69)78-45-43-68(61-29-19-16-20-30-61)57-84(78)87(70-42-40-63-32-26-28-38-67(63)52-70)99(98)91(97(83)96)65-35-23-18-24-36-65/h16-60H,1-15H3.
What are the key properties of 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?
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 has a molecular weight of 1339.86 g/mol, XLogP of 28.54, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58282388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).