28-(3-tert-butylphenyl)-3,14-di(propan-2-yl)nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16(33),17,19(34),20(29),21,23,25,30-hexadecaene

C50H44 — CID 143938272

IUPAC28-(3-tert-butylphenyl)-3,14-di(propan-2-yl)nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16(33),17,19(34),20(29),21,23,25,30-hexadecaene
SMILESCC(C)c1c2c(c(C(C)C)c3cc4ccccc4cc13)-c1ccc3c4c(ccc-2c14)C1=C3C(c2cccc(C(C)(C)C)c2)C2C=CC=CC2=C1
InChIInChI=1S/C50H44/c1-27(2)42-40-24-29-13-8-9-14-30(29)25-41(40)43(28(3)4)49-38-22-21-36-45-35(19-20-37(46(38)45)48(42)49)39-26-31-15-10-11-18-34(31)44(47(36)39)32-16-12-17-33(23-32)50(5,6)7/h8-28,34,44H,1-7H3
InChIKeyOPFNWNSRFBICIM-UHFFFAOYSA-N
MW644.90 g/mol
LogP14.03
Rot. Bonds3

About 28-(3-tert-butylphenyl)-3,14-di(propan-2-yl)nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16(33),17,19(34),20(29),21,23,25,30-hexadecaene

28-(3-tert-butylphenyl)-3,14-di(propan-2-yl)nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16(33),17,19(34),20(29),21,23,25,30-hexadecaene (PubChem CID 143938272) has the molecular formula C50H44 and a molecular weight of 644.90 g/mol. Its IUPAC name is 28-(3-tert-butylphenyl)-3,14-di(propan-2-yl)nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16(33),17,19(34),20(29),21,23,25,30-hexadecaene.

Molecular Properties

Compound Name28-(3-tert-butylphenyl)-3,14-di(propan-2-yl)nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16(33),17,19(34),20(29),21,23,25,30-hexadecaene
PubChem CID143938272
Molecular FormulaC50H44
Molecular Weight644.90 g/mol
Exact Mass644.34
IUPAC Name28-(3-tert-butylphenyl)-3,14-di(propan-2-yl)nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16(33),17,19(34),20(29),21,23,25,30-hexadecaene
SMILESCC(C)c1c2c(c(C(C)C)c3cc4ccccc4cc13)-c1ccc3c4c(ccc-2c14)C1=C3C(c2cccc(C(C)(C)C)c2)C2C=CC=CC2=C1
InChIInChI=1S/C50H44/c1-27(2)42-40-24-29-13-8-9-14-30(29)25-41(40)43(28(3)4)49-38-22-21-36-45-35(19-20-37(46(38)45)48(42)49)39-26-31-15-10-11-18-34(31)44(47(36)39)32-16-12-17-33(23-32)50(5,6)7/h8-28,34,44H,1-7H3
InChIKeyOPFNWNSRFBICIM-UHFFFAOYSA-N
XLogP14.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.90
LogP ≤ 514.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 28-(3-tert-butylphenyl)-3,14-di(propan-2-yl)nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16(33),17,19(34),20(29),21,23,25,30-hexadecaene with MolForge

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Related Compounds

(11R)-5,12-bis(3,5-ditert-butylphenyl)-19,30-bis(3,5-difluorophenyl)-32-methylideneoctacyclo[15.15.0.02,14.04,13.06,11.018,31.020,29.022,27]dotriaconta-1(17),2(14),4(13),5,7,9,15,18,20,22,24,26,28,30-tetradecaene
CID 90292038
12-[5-tert-butyl-2-(4-tert-butylcyclohexa-2,4-dien-1-yl)phenyl]-4a,12a-dihydrochrysene
CID 91230153
16-tert-butyl-30,42-di(propan-2-yl)pentadecacyclo[26.18.2.22,5.17,14.132,36.03,24.04,21.06,20.08,13.025,47.029,43.031,41.044,48.018,50.040,49]dopentaconta-1,3,5,7(50),8,10,12,14,16,18,20,22,24,26,28,30,32,34,36(49),37,39,41,43,45,47,51-hexacosaene
CID 153474243
31-tert-butyl-3,19-bis(2-methylphenyl)tridecacyclo[22.17.2.225,28.17,11.02,20.04,18.06,16.021,42.026,38.027,35.029,34.039,43.015,46]hexatetraconta-1(42),2,4(18),5,7,9,11(46),12,14,16,19,21,23,25(45),26(38),27(35),28(44),29(34),30,32,36,39(43),40-tricosaene;9,13-ditert-butyl-3,19-bis(2-methylphenyl)tridecacyclo[22.17.2.225,28.17,11.02,20.04,18.06,16.021,42.026,38.027,35.029,34.039,43.015,46]hexatetraconta-1(41),2,4(18),5,7,9,11,13,15(46),16,19,21(42),22,24(43),25,27,29,31,33,35,37,39,44-tricosaene;3,5,17,19-tetraphenyltridecacyclo[22.17.2.225,28.17,11.02,20.04,18.06,16.021,42.026,38.027,35.029,34.039,43.015,46]hexatetraconta-1(42),2,4,6(16),7,9,11(46),12,14,17,19,21,23,25(45),26(38),27(35),28(44),29,31,33,36,39(43),40-tricosaene;9,13,31-tritert-butyl-3,19-di(propan-2-yl)tridecacyclo[22.17.2.225,28.17,11.02,20.04,18.06,16.021,42.026,38.027,35.029,34.039,43.015,46]hexatetraconta-1(42),2,4(18),5,7(46),8,10,12,14,16,19,21,23,25(45),26(38),27(35),28(44),29(34),30,32,36,39(43),40-tricosaene
CID 158865752
7,18,41-tris(3,5-ditert-butylphenyl)tetradecacyclo[25.18.2.22,5.129,36.03,23.04,20.06,19.08,17.010,15.024,46.028,42.030,35.043,47.040,48]pentaconta-1(45),2(50),3(23),4(20),5(49),6,8,10,12,14,16,18,21,24(46),25,27(47),28,30,32,34,36(48),37,39,41,43-pentacosaene
CID 153450039
3-phenyl-19-(2-phenylphenyl)-30,37-di(propan-2-yl)tetradecacyclo[22.21.2.225,28.17,11.02,20.04,18.06,16.021,46.026,42.027,39.029,38.031,36.043,47.015,50]pentaconta-1(46),2,4(18),5,7,9,11(50),12,14,16,19,21,23,25(49),26(42),27(39),28(48),29,31,33,35,37,40,43(47),44-pentacosaene
CID 153474237
18-tert-butyl-3,10-bis(3,5-ditert-butylphenyl)octacyclo[13.12.2.116,20.02,11.04,9.012,28.025,29.024,30]triaconta-1(28),2,4,6,8,10,12,14,16(30),17,19,21,23,25(29),26-pentadecaene
CID 156677028
22-tert-butyl-3,14-diphenyloctacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(28),2,4,6,8,10,12,14,16,18,20(25),21,23,26-tetradecaene
CID 123588432
37-[3,5-bis(trifluoromethyl)phenyl]-7,14-di(propan-2-yl)-28,30-bis(trifluoromethyl)tridecacyclo[21.18.2.22,5.125,32.03,19.04,16.06,15.08,13.020,42.024,38.026,31.039,43.036,44]hexatetraconta-1(41),2(46),3(19),4(16),5(45),6,8,10,12,14,17,20(42),21,23(43),24,26(31),27,29,32(44),33,35,37,39-tricosaene
CID 89418498
17-(2-methylphenyl)-30,37-di(propan-2-yl)tetradecacyclo[22.21.2.225,28.13,10.02,20.04,9.011,16.021,46.026,42.027,39.029,38.031,36.043,47.018,50]pentaconta-1(45),2,4,6,8,10(50),11,13,15,17,19,21(46),22,24(47),25,27,29,31,33,35,37,39,41,43,48-pentacosaene
CID 154622185
3,14-bis(7-tert-butylpyren-1-yl)heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaene
CID 58479802
13,14-dimethyl-19-phenyl-30,37-di(propan-2-yl)tetradecacyclo[22.21.2.225,28.13,10.02,20.04,9.011,16.021,46.026,42.027,39.029,38.031,36.043,47.018,50]pentaconta-1(46),2,4,6,8,10,12,14,16,18(50),19,21,23,25(49),26(42),27(39),28(48),29,31,33,35,37,40,43(47),44-pentacosaene
CID 154622125

Frequently Asked Questions

What is the IUPAC name of 28-(3-tert-butylphenyl)-3,14-di(propan-2-yl)nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16(33),17,19(34),20(29),21,23,25,30-hexadecaene?
The IUPAC name of 28-(3-tert-butylphenyl)-3,14-di(propan-2-yl)nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16(33),17,19(34),20(29),21,23,25,30-hexadecaene (CID 143938272) is 28-(3-tert-butylphenyl)-3,14-di(propan-2-yl)nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16(33),17,19(34),20(29),21,23,25,30-hexadecaene.
What is the SMILES notation for 28-(3-tert-butylphenyl)-3,14-di(propan-2-yl)nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16(33),17,19(34),20(29),21,23,25,30-hexadecaene?
The canonical SMILES for 28-(3-tert-butylphenyl)-3,14-di(propan-2-yl)nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16(33),17,19(34),20(29),21,23,25,30-hexadecaene is CC(C)c1c2c(c(C(C)C)c3cc4ccccc4cc13)-c1ccc3c4c(ccc-2c14)C1=C3C(c2cccc(C(C)(C)C)c2)C2C=CC=CC2=C1.
What is the InChIKey of 28-(3-tert-butylphenyl)-3,14-di(propan-2-yl)nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16(33),17,19(34),20(29),21,23,25,30-hexadecaene?
The InChIKey is OPFNWNSRFBICIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H44/c1-27(2)42-40-24-29-13-8-9-14-30(29)25-41(40)43(28(3)4)49-38-22-21-36-45-35(19-20-37(46(38)45)48(42)49)39-26-31-15-10-11-18-34(31)44(47(36)39)32-16-12-17-33(23-32)50(5,6)7/h8-28,34,44H,1-7H3.
What are the key properties of 28-(3-tert-butylphenyl)-3,14-di(propan-2-yl)nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16(33),17,19(34),20(29),21,23,25,30-hexadecaene?
28-(3-tert-butylphenyl)-3,14-di(propan-2-yl)nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16(33),17,19(34),20(29),21,23,25,30-hexadecaene has a molecular weight of 644.90 g/mol, XLogP of 14.03, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 28-(3-tert-butylphenyl)-3,14-di(propan-2-yl)nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16(33),17,19(34),20(29),21,23,25,30-hexadecaene is sourced from PubChem (CID 143938272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).