26-[5-tert-butyl-2-(4-tert-butylphenyl)phenyl]nonacyclo[20.10.1.18,12.02,20.05,19.07,17.023,28.029,33.016,34]tetratriaconta-1,3,5,7(17),8,10,12(34),13,15,18,20,22(33),23(28),24,26,29,31-heptadecaene

C54H42 — CID 123372214

IUPAC26-[5-tert-butyl-2-(4-tert-butylphenyl)phenyl]nonacyclo[20.10.1.18,12.02,20.05,19.07,17.023,28.029,33.016,34]tetratriaconta-1,3,5,7(17),8,10,12(34),13,15,18,20,22(33),23(28),24,26,29,31-heptadecaene
SMILESCC(C)(C)c1ccc(-c2ccc(C(C)(C)C)cc2-c2ccc3c(c2)c2cccc4c5ccc6cc7c(cc6c5cc3c42)c2cccc3cccc7c32)cc1
InChIInChI=1S/C54H42/c1-53(2,3)35-20-16-31(17-21-35)37-25-22-36(54(4,5)6)28-44(37)33-19-24-39-46(26-33)43-15-9-14-40-38-23-18-34-27-47-41-12-7-10-32-11-8-13-42(51(32)41)49(47)29-45(34)48(38)30-50(39)52(40)43/h7-30H,1-6H3
InChIKeyMJFLFRGLAGEPCB-UHFFFAOYSA-N
MW690.93 g/mol
LogP15.72
Rot. Bonds2

About 26-[5-tert-butyl-2-(4-tert-butylphenyl)phenyl]nonacyclo[20.10.1.18,12.02,20.05,19.07,17.023,28.029,33.016,34]tetratriaconta-1,3,5,7(17),8,10,12(34),13,15,18,20,22(33),23(28),24,26,29,31-heptadecaene

26-[5-tert-butyl-2-(4-tert-butylphenyl)phenyl]nonacyclo[20.10.1.18,12.02,20.05,19.07,17.023,28.029,33.016,34]tetratriaconta-1,3,5,7(17),8,10,12(34),13,15,18,20,22(33),23(28),24,26,29,31-heptadecaene (PubChem CID 123372214) has the molecular formula C54H42 and a molecular weight of 690.93 g/mol. Its IUPAC name is 26-[5-tert-butyl-2-(4-tert-butylphenyl)phenyl]nonacyclo[20.10.1.18,12.02,20.05,19.07,17.023,28.029,33.016,34]tetratriaconta-1,3,5,7(17),8,10,12(34),13,15,18,20,22(33),23(28),24,26,29,31-heptadecaene.

Molecular Properties

Compound Name26-[5-tert-butyl-2-(4-tert-butylphenyl)phenyl]nonacyclo[20.10.1.18,12.02,20.05,19.07,17.023,28.029,33.016,34]tetratriaconta-1,3,5,7(17),8,10,12(34),13,15,18,20,22(33),23(28),24,26,29,31-heptadecaene
PubChem CID123372214
Molecular FormulaC54H42
Molecular Weight690.93 g/mol
Exact Mass690.33
IUPAC Name26-[5-tert-butyl-2-(4-tert-butylphenyl)phenyl]nonacyclo[20.10.1.18,12.02,20.05,19.07,17.023,28.029,33.016,34]tetratriaconta-1,3,5,7(17),8,10,12(34),13,15,18,20,22(33),23(28),24,26,29,31-heptadecaene
SMILESCC(C)(C)c1ccc(-c2ccc(C(C)(C)C)cc2-c2ccc3c(c2)c2cccc4c5ccc6cc7c(cc6c5cc3c42)c2cccc3cccc7c32)cc1
InChIInChI=1S/C54H42/c1-53(2,3)35-20-16-31(17-21-35)37-25-22-36(54(4,5)6)28-44(37)33-19-24-39-46(26-33)43-15-9-14-40-38-23-18-34-27-47-41-12-7-10-32-11-8-13-42(51(32)41)49(47)29-45(34)48(38)30-50(39)52(40)43/h7-30H,1-6H3
InChIKeyMJFLFRGLAGEPCB-UHFFFAOYSA-N
XLogP15.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.93
LogP ≤ 515.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 26-[5-tert-butyl-2-(4-tert-butylphenyl)phenyl]nonacyclo[20.10.1.18,12.02,20.05,19.07,17.023,28.029,33.016,34]tetratriaconta-1,3,5,7(17),8,10,12(34),13,15,18,20,22(33),23(28),24,26,29,31-heptadecaene with MolForge

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Related Compounds

11-[5-tert-butyl-2-(4-tert-butylphenyl)phenyl]nonacyclo[20.10.1.18,12.02,20.05,19.07,17.023,28.029,33.016,34]tetratriaconta-1(32),2(20),3,5,7(17),8(34),9,11,13,15,18,21,23,25,27,29(33),30-heptadecaene;11-fluoranthen-8-ylnonacyclo[20.10.1.18,12.02,20.05,19.07,17.023,28.029,33.016,34]tetratriaconta-1(32),2(20),3,5,7(17),8(34),9,11,13,15,18,21,23,25,27,29(33),30-heptadecaene
CID 159948884
25-(2-phenylphenyl)nonacyclo[20.10.1.18,12.02,20.05,19.07,17.023,28.029,33.016,34]tetratriaconta-1,3,5,7(17),8,10,12(34),13,15,18,20,22(33),23(28),24,26,29,31-heptadecaene
CID 123683020
22-(3,7-ditert-butylnaphthalen-1-yl)-3-phenyl-15-(2-phenylphenyl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19(24),20,22,25(29),26-pentadecaene
CID 58068265
8,24-di(phenanthren-9-yl)nonacyclo[16.14.1.14,11.02,16.05,10.019,28.021,26.029,33.015,34]tetratriaconta-1(32),2(16),3,5(10),6,8,11(34),12,14,17,19(28),20,22,24,26,29(33),30-heptadecaene;ethane
CID 143896980
22-(3,5-ditert-butylphenyl)-3,15-diphenyloctacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19(24),20,22,25(29),26-pentadecaene;3,15-diphenyl-8,22-bis(2-phenylphenyl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19(24),20,22,25(29),26-pentadecaene;3,15-diphenyl-8-(2-phenylphenyl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaene;3,15-diphenyl-10-(2-phenylphenyl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaene;3,10,15,21,22-pentakis-phenyloctacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaene
CID 167548163
12-(2,7-ditert-butyl-9,9-dimethylfluoren-4-yl)-3,19-dinaphthalen-1-ylnonacyclo[19.11.1.15,9.02,20.04,18.010,15.025,33.026,31.016,34]tetratriaconta-1(32),2,4(18),5,7,9(34),10(15),11,13,16,19,21,23,25(33),26,28,30-heptadecaene
CID 123655668
22-tert-butyl-3,15-bis(3,5-ditert-butylphenyl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19(24),20,22,25(29),26-pentadecaene
CID 58068197
3,23-bis(4-tert-butylphenyl)decacyclo[23.11.1.17,15.02,24.04,22.06,20.09,14.027,32.033,37.019,38]octatriaconta-1(36),2,4(22),5,7,9,11,13,15(38),16,18,20,23,25,27,29,31,33(37),34-nonadecaene
CID 140699497
3-(6-chrysen-3-ylnaphthalen-2-yl)perylene
CID 140818378
1-(4-tert-butylphenyl)phenanthrene
CID 160779403
2-(4-perylen-3-ylphenyl)propan-2-amine
CID 88882788
3,19-diphenyl-12,28-bis(2-phenylphenyl)nonacyclo[19.11.1.15,9.02,20.04,18.010,15.025,33.026,31.016,34]tetratriaconta-1(33),2,4(18),5,7,9(34),10(15),11,13,16,19,21,23,25,27,29,31-heptadecaene
CID 123989486

Frequently Asked Questions

What is the IUPAC name of 26-[5-tert-butyl-2-(4-tert-butylphenyl)phenyl]nonacyclo[20.10.1.18,12.02,20.05,19.07,17.023,28.029,33.016,34]tetratriaconta-1,3,5,7(17),8,10,12(34),13,15,18,20,22(33),23(28),24,26,29,31-heptadecaene?
The IUPAC name of 26-[5-tert-butyl-2-(4-tert-butylphenyl)phenyl]nonacyclo[20.10.1.18,12.02,20.05,19.07,17.023,28.029,33.016,34]tetratriaconta-1,3,5,7(17),8,10,12(34),13,15,18,20,22(33),23(28),24,26,29,31-heptadecaene (CID 123372214) is 26-[5-tert-butyl-2-(4-tert-butylphenyl)phenyl]nonacyclo[20.10.1.18,12.02,20.05,19.07,17.023,28.029,33.016,34]tetratriaconta-1,3,5,7(17),8,10,12(34),13,15,18,20,22(33),23(28),24,26,29,31-heptadecaene.
What is the SMILES notation for 26-[5-tert-butyl-2-(4-tert-butylphenyl)phenyl]nonacyclo[20.10.1.18,12.02,20.05,19.07,17.023,28.029,33.016,34]tetratriaconta-1,3,5,7(17),8,10,12(34),13,15,18,20,22(33),23(28),24,26,29,31-heptadecaene?
The canonical SMILES for 26-[5-tert-butyl-2-(4-tert-butylphenyl)phenyl]nonacyclo[20.10.1.18,12.02,20.05,19.07,17.023,28.029,33.016,34]tetratriaconta-1,3,5,7(17),8,10,12(34),13,15,18,20,22(33),23(28),24,26,29,31-heptadecaene is CC(C)(C)c1ccc(-c2ccc(C(C)(C)C)cc2-c2ccc3c(c2)c2cccc4c5ccc6cc7c(cc6c5cc3c42)c2cccc3cccc7c32)cc1.
What is the InChIKey of 26-[5-tert-butyl-2-(4-tert-butylphenyl)phenyl]nonacyclo[20.10.1.18,12.02,20.05,19.07,17.023,28.029,33.016,34]tetratriaconta-1,3,5,7(17),8,10,12(34),13,15,18,20,22(33),23(28),24,26,29,31-heptadecaene?
The InChIKey is MJFLFRGLAGEPCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H42/c1-53(2,3)35-20-16-31(17-21-35)37-25-22-36(54(4,5)6)28-44(37)33-19-24-39-46(26-33)43-15-9-14-40-38-23-18-34-27-47-41-12-7-10-32-11-8-13-42(51(32)41)49(47)29-45(34)48(38)30-50(39)52(40)43/h7-30H,1-6H3.
What are the key properties of 26-[5-tert-butyl-2-(4-tert-butylphenyl)phenyl]nonacyclo[20.10.1.18,12.02,20.05,19.07,17.023,28.029,33.016,34]tetratriaconta-1,3,5,7(17),8,10,12(34),13,15,18,20,22(33),23(28),24,26,29,31-heptadecaene?
26-[5-tert-butyl-2-(4-tert-butylphenyl)phenyl]nonacyclo[20.10.1.18,12.02,20.05,19.07,17.023,28.029,33.016,34]tetratriaconta-1,3,5,7(17),8,10,12(34),13,15,18,20,22(33),23(28),24,26,29,31-heptadecaene has a molecular weight of 690.93 g/mol, XLogP of 15.72, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 26-[5-tert-butyl-2-(4-tert-butylphenyl)phenyl]nonacyclo[20.10.1.18,12.02,20.05,19.07,17.023,28.029,33.016,34]tetratriaconta-1,3,5,7(17),8,10,12(34),13,15,18,20,22(33),23(28),24,26,29,31-heptadecaene is sourced from PubChem (CID 123372214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).