22-tert-butyl-13-(3-tert-butylphenyl)-16-(2-phenylphenyl)heptacyclo[12.10.1.13,7.02,12.018,25.019,24.011,26]hexacosa-1,3,5,7(26),8,10,12,14,16,18(25),19(24),20,22-tridecaene

C52H42 — CID 123357665

IUPAC22-tert-butyl-13-(3-tert-butylphenyl)-16-(2-phenylphenyl)heptacyclo[12.10.1.13,7.02,12.018,25.019,24.011,26]hexacosa-1,3,5,7(26),8,10,12,14,16,18(25),19(24),20,22-tridecaene
SMILESCC(C)(C)c1cccc(-c2c3cc(-c4ccccc4-c4ccccc4)cc4c5ccc(C(C)(C)C)cc5c(c34)c3c4cccc5cccc(c23)c54)c1
InChIInChI=1S/C52H42/c1-51(2,3)35-20-12-19-33(27-35)46-44-29-34(38-22-11-10-21-37(38)31-15-8-7-9-16-31)28-42-39-26-25-36(52(4,5)6)30-43(39)50(47(42)44)49-41-24-14-18-32-17-13-23-40(45(32)41)48(46)49/h7-30H,1-6H3
InChIKeyAXHONUHXFBPLBB-UHFFFAOYSA-N
MW666.91 g/mol
LogP15.08
Rot. Bonds3

About 22-tert-butyl-13-(3-tert-butylphenyl)-16-(2-phenylphenyl)heptacyclo[12.10.1.13,7.02,12.018,25.019,24.011,26]hexacosa-1,3,5,7(26),8,10,12,14,16,18(25),19(24),20,22-tridecaene

22-tert-butyl-13-(3-tert-butylphenyl)-16-(2-phenylphenyl)heptacyclo[12.10.1.13,7.02,12.018,25.019,24.011,26]hexacosa-1,3,5,7(26),8,10,12,14,16,18(25),19(24),20,22-tridecaene (PubChem CID 123357665) has the molecular formula C52H42 and a molecular weight of 666.91 g/mol. Its IUPAC name is 22-tert-butyl-13-(3-tert-butylphenyl)-16-(2-phenylphenyl)heptacyclo[12.10.1.13,7.02,12.018,25.019,24.011,26]hexacosa-1,3,5,7(26),8,10,12,14,16,18(25),19(24),20,22-tridecaene.

Molecular Properties

Compound Name22-tert-butyl-13-(3-tert-butylphenyl)-16-(2-phenylphenyl)heptacyclo[12.10.1.13,7.02,12.018,25.019,24.011,26]hexacosa-1,3,5,7(26),8,10,12,14,16,18(25),19(24),20,22-tridecaene
PubChem CID123357665
Molecular FormulaC52H42
Molecular Weight666.91 g/mol
Exact Mass666.33
IUPAC Name22-tert-butyl-13-(3-tert-butylphenyl)-16-(2-phenylphenyl)heptacyclo[12.10.1.13,7.02,12.018,25.019,24.011,26]hexacosa-1,3,5,7(26),8,10,12,14,16,18(25),19(24),20,22-tridecaene
SMILESCC(C)(C)c1cccc(-c2c3cc(-c4ccccc4-c4ccccc4)cc4c5ccc(C(C)(C)C)cc5c(c34)c3c4cccc5cccc(c23)c54)c1
InChIInChI=1S/C52H42/c1-51(2,3)35-20-12-19-33(27-35)46-44-29-34(38-22-11-10-21-37(38)31-15-8-7-9-16-31)28-42-39-26-25-36(52(4,5)6)30-43(39)50(47(42)44)49-41-24-14-18-32-17-13-23-40(45(32)41)48(46)49/h7-30H,1-6H3
InChIKeyAXHONUHXFBPLBB-UHFFFAOYSA-N
XLogP15.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.91
LogP ≤ 515.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 22-tert-butyl-13-(3-tert-butylphenyl)-16-(2-phenylphenyl)heptacyclo[12.10.1.13,7.02,12.018,25.019,24.011,26]hexacosa-1,3,5,7(26),8,10,12,14,16,18(25),19(24),20,22-tridecaene with MolForge

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Related Compounds

11-tert-butyl-19-(4-tert-butylphenyl)-39,42-diphenylpentadecacyclo[26.18.2.22,5.17,14.130,37.03,24.04,21.06,20.08,13.025,47.029,43.031,36.044,48.018,50.041,49]dopentaconta-1(46),2,4,6,8(13),9,11,14(50),15,17,19,21,23,25(47),26,28(48),29,31,33,35,37(49),38,40,42,44,51-hexacosaene
CID 153474141
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
11-tert-butyl-19-(4-tert-butylphenyl)-42-phenylpentadecacyclo[26.18.2.22,5.17,14.130,37.03,24.04,21.06,20.08,13.025,47.029,43.031,36.044,48.018,50.041,49]dopentaconta-1(46),2,4,6,8(13),9,11,14(50),15,17,19,21,23,25(47),26,28(48),29,31,33,35,37(49),38,40,42,44,51-hexacosaene
CID 153474165
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
9,13-ditert-butyl-3,19-diphenylundecacyclo[22.12.2.17,11.125,29.02,20.04,18.06,16.021,37.034,38.015,40.033,39]tetraconta-1(36),2,4(18),5,7,9,11,13,15(40),16,19,21(37),22,24(38),25,27,29(39),30,32,34-icosaene
CID 123915756
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
3,21-bis(3,5-ditert-butylphenyl)decacyclo[22.10.1.115,19.02,22.04,20.05,18.08,17.011,16.025,30.031,35]hexatriaconta-1(34),2(22),3,5(18),6,8(17),9,11(16),12,14,19(36),20,23,25,27,29,31(35),32-octadecaene;3,21-bis(2-phenylphenyl)decacyclo[22.10.1.115,19.02,22.04,20.05,18.08,17.011,16.025,30.031,35]hexatriaconta-1(34),2(22),3,5(18),6,8(17),9,11(16),12,14,19(36),20,23,25,27,29,31(35),32-octadecaene;decacyclo[22.10.1.115,19.02,22.04,20.05,18.08,17.011,16.025,30.031,35]hexatriaconta-1(34),2,4(20),5(18),6,8(17),9,11(16),12,14,19(36),21,23,25,27,29,31(35),32-octadecaene;3,21-diphenyldecacyclo[22.10.1.115,19.02,22.04,20.05,18.08,17.011,16.025,30.031,35]hexatriaconta-1(34),2(22),3,5(18),6,8(17),9,11(16),12,14,19(36),20,23,25,27,29,31(35),32-octadecaene
CID 160816568
3,15-bis(3,5-ditert-butylphenyl)-22-[2,4,6-tri(propan-2-yl)phenyl]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;3,15-bis(2-phenylphenyl)-8-[2,4,6-tri(propan-2-yl)phenyl]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-bis(2-phenylphenyl)-10-[2,4,6-tri(propan-2-yl)phenyl]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
CID 159938576
19,42-bis(3,5-dimethylphenyl)-10,12,16,33,35,39-hexamethylpentadecacyclo[26.18.2.22,5.17,14.130,37.03,24.04,21.06,20.08,13.025,47.029,43.031,36.044,48.018,50.041,49]dopentaconta-1,3,5,7(50),8,10,12,14,16,18,20,22,24,26,28,30(49),31,33,35,37,39,41,43,45,47,51-hexacosaene;16,39-dimethyl-19,42-diphenylpentadecacyclo[26.18.2.22,5.17,14.130,37.03,24.04,21.06,20.08,13.025,47.029,43.031,36.044,48.018,50.041,49]dopentaconta-1,3,5,7(50),8,10,12,14,16,18,20,22,24,26,28,30(49),31,33,35,37,39,41,43,45,47,51-hexacosaene;16,39-dimethyl-11,34-di(propan-2-yl)-19,42-bis(4-propan-2-ylphenyl)pentadecacyclo[26.18.2.22,5.17,14.130,37.03,24.04,21.06,20.08,13.025,47.029,43.031,36.044,48.018,50.041,49]dopentaconta-1,3,5,7(50),8(13),9,11,14,16,18,20,22,24,26,28,30(49),31(36),32,34,37,39,41,43,45,47,51-hexacosaene;16-naphthalen-1-yl-19,42-diphenylpentadecacyclo[26.18.2.22,5.17,14.130,37.03,24.04,21.06,20.08,13.025,47.029,43.031,36.044,48.018,50.041,49]dopentaconta-1(46),2,4,6,8,10,12,14(50),15,17,19,21,23,25(47),26,28(48),29,31,33,35,37(49),38,40,42,44,51-hexacosaene;11,16,34,39-tetratert-butyl-19,42-bis(4-tert-butylphenyl)pentadecacyclo[26.18.2.22,5.17,14.130,37.03,24.04,21.06,20.08,13.025,47.029,43.031,36.044,48.018,50.041,49]dopentaconta-1,3,5,7(50),8(13),9,11,14,16,18,20,22,24,26,28,30(49),31(36),32,34,37,39,41,43,45,47,51-hexacosaene
CID 159521440
3-tert-butyl-15-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(30),10,12,14,17,19,21,23,25(29),26-pentadecaene
CID 59546785
2,6-ditert-butyl-9-(4-naphthalen-1-ylphenyl)-10-phenylanthracene
CID 140869806
9-phenyl-14-(2-phenylphenyl)undecacyclo[18.16.1.12,15.14,8.122,26.03,13.021,31.033,37.012,40.019,39.030,38]tetraconta-1(36),2,4,6,8,10,12(40),13,15,17,19(39),20(37),21(31),22,24,26(38),27,29,32,34-icosaene
CID 59642416

Frequently Asked Questions

What is the IUPAC name of 22-tert-butyl-13-(3-tert-butylphenyl)-16-(2-phenylphenyl)heptacyclo[12.10.1.13,7.02,12.018,25.019,24.011,26]hexacosa-1,3,5,7(26),8,10,12,14,16,18(25),19(24),20,22-tridecaene?
The IUPAC name of 22-tert-butyl-13-(3-tert-butylphenyl)-16-(2-phenylphenyl)heptacyclo[12.10.1.13,7.02,12.018,25.019,24.011,26]hexacosa-1,3,5,7(26),8,10,12,14,16,18(25),19(24),20,22-tridecaene (CID 123357665) is 22-tert-butyl-13-(3-tert-butylphenyl)-16-(2-phenylphenyl)heptacyclo[12.10.1.13,7.02,12.018,25.019,24.011,26]hexacosa-1,3,5,7(26),8,10,12,14,16,18(25),19(24),20,22-tridecaene.
What is the SMILES notation for 22-tert-butyl-13-(3-tert-butylphenyl)-16-(2-phenylphenyl)heptacyclo[12.10.1.13,7.02,12.018,25.019,24.011,26]hexacosa-1,3,5,7(26),8,10,12,14,16,18(25),19(24),20,22-tridecaene?
The canonical SMILES for 22-tert-butyl-13-(3-tert-butylphenyl)-16-(2-phenylphenyl)heptacyclo[12.10.1.13,7.02,12.018,25.019,24.011,26]hexacosa-1,3,5,7(26),8,10,12,14,16,18(25),19(24),20,22-tridecaene is CC(C)(C)c1cccc(-c2c3cc(-c4ccccc4-c4ccccc4)cc4c5ccc(C(C)(C)C)cc5c(c34)c3c4cccc5cccc(c23)c54)c1.
What is the InChIKey of 22-tert-butyl-13-(3-tert-butylphenyl)-16-(2-phenylphenyl)heptacyclo[12.10.1.13,7.02,12.018,25.019,24.011,26]hexacosa-1,3,5,7(26),8,10,12,14,16,18(25),19(24),20,22-tridecaene?
The InChIKey is AXHONUHXFBPLBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H42/c1-51(2,3)35-20-12-19-33(27-35)46-44-29-34(38-22-11-10-21-37(38)31-15-8-7-9-16-31)28-42-39-26-25-36(52(4,5)6)30-43(39)50(47(42)44)49-41-24-14-18-32-17-13-23-40(45(32)41)48(46)49/h7-30H,1-6H3.
What are the key properties of 22-tert-butyl-13-(3-tert-butylphenyl)-16-(2-phenylphenyl)heptacyclo[12.10.1.13,7.02,12.018,25.019,24.011,26]hexacosa-1,3,5,7(26),8,10,12,14,16,18(25),19(24),20,22-tridecaene?
22-tert-butyl-13-(3-tert-butylphenyl)-16-(2-phenylphenyl)heptacyclo[12.10.1.13,7.02,12.018,25.019,24.011,26]hexacosa-1,3,5,7(26),8,10,12,14,16,18(25),19(24),20,22-tridecaene has a molecular weight of 666.91 g/mol, XLogP of 15.08, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 22-tert-butyl-13-(3-tert-butylphenyl)-16-(2-phenylphenyl)heptacyclo[12.10.1.13,7.02,12.018,25.019,24.011,26]hexacosa-1,3,5,7(26),8,10,12,14,16,18(25),19(24),20,22-tridecaene is sourced from PubChem (CID 123357665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).