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

C58H44 — CID 140699497

IUPAC3,23-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
SMILESCC(C)(C)c1ccc(-c2c3cc4c(cc3c(-c3ccc(C(C)(C)C)cc3)c3c5cc6ccccc6c6cccc(c23)c65)c2cccc3c5ccccc5cc4c32)cc1
InChIInChI=1S/C58H44/c1-57(2,3)37-25-21-33(22-26-37)51-49-32-46-45(43-19-11-17-41-39-15-9-7-13-35(39)29-47(46)53(41)43)31-48(49)52(34-23-27-38(28-24-34)58(4,5)6)56-50-30-36-14-8-10-16-40(36)42-18-12-20-44(54(42)50)55(51)56/h7-32H,1-6H3
InChIKeyOVTGDPPSMYWRAA-UHFFFAOYSA-N
MW740.99 g/mol
LogP16.87
Rot. Bonds2

About 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

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 (PubChem CID 140699497) has the molecular formula C58H44 and a molecular weight of 740.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,23-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
PubChem CID140699497
Molecular FormulaC58H44
Molecular Weight740.99 g/mol
Exact Mass740.34
IUPAC Name3,23-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
SMILESCC(C)(C)c1ccc(-c2c3cc4c(cc3c(-c3ccc(C(C)(C)C)cc3)c3c5cc6ccccc6c6cccc(c23)c65)c2cccc3c5ccccc5cc4c32)cc1
InChIInChI=1S/C58H44/c1-57(2,3)37-25-21-33(22-26-37)51-49-32-46-45(43-19-11-17-41-39-15-9-7-13-35(39)29-47(46)53(41)43)31-48(49)52(34-23-27-38(28-24-34)58(4,5)6)56-50-30-36-14-8-10-16-40(36)42-18-12-20-44(54(42)50)55(51)56/h7-32H,1-6H3
InChIKeyOVTGDPPSMYWRAA-UHFFFAOYSA-N
XLogP16.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.99
LogP ≤ 516.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

9,13-ditert-butyl-5,17-diphenylnonacyclo[19.11.1.17,11.02,20.04,18.06,16.023,28.029,33.015,34]tetratriaconta-1(32),2,4(18),5,7(34),8,10,12,14,16,19,21,23,25,27,29(33),30-heptadecaene
CID 58470908
3,10,19-triphenylnonacyclo[19.11.1.17,11.02,20.04,18.06,16.023,28.029,33.015,34]tetratriaconta-1(32),2,4(18),5,7(34),8,10,12,14,16,19,21,23,25,27,29(33),30-heptadecaene
CID 58470850
3,19-bis(3,5-difluorophenyl)nonacyclo[19.11.1.17,11.02,20.04,18.06,16.023,28.029,33.015,34]tetratriaconta-1(32),2,4(18),5,7,9,11(34),12,14,16,19,21,23,25,27,29(33),30-heptadecaene
CID 58470895
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
3-phenylheptacyclo[13.11.1.12,10.04,9.017,22.023,27.014,28]octacosa-1(26),2,4,6,8,10(28),11,13,15,17,19,21,23(27),24-tetradecaene
CID 59642464
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
14,29,44-tritert-butyltridecacyclo[32.11.1.14,12.119,27.02,33.03,17.06,11.018,32.021,26.036,41.042,46.016,48.031,47]octatetraconta-1(45),2,4,6,8,10,12(48),13,15,17,19,21,23,25,27(47),28,30,32,34,36,38,40,42(46),43-tetracosaene
CID 132518134
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
3,19-diphenyloctacyclo[19.7.1.17,11.02,20.04,18.06,16.025,29.015,30]triaconta-1(28),2,4(18),5,7,9,11(30),12,14,16,19,21,23,25(29),26-pentadecaene
CID 22639653
20-(3,5-ditert-butylphenyl)-27-naphthalen-1-yl-9-phenyl-6-(2-phenylphenyl)nonacyclo[16.14.1.14,11.02,16.05,10.019,28.021,26.029,33.015,34]tetratriaconta-1(33),2,4(34),5,7,9,11,13,15,17,19,21,23,25,27,29,31-heptadecaene
CID 58121951
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
15-phenyloctacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2,4(14),5,7,9(30),10,12,15,17,19,21,23,25(29),26-pentadecaene
CID 58068210

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1ccc(-c2c3cc4c(cc3c(-c3ccc(C(C)(C)C)cc3)c3c5cc6ccccc6c6cccc(c23)c65)c2cccc3c5ccccc5cc4c32)cc1.
What is the InChIKey of 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?
The InChIKey is OVTGDPPSMYWRAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H44/c1-57(2,3)37-25-21-33(22-26-37)51-49-32-46-45(43-19-11-17-41-39-15-9-7-13-35(39)29-47(46)53(41)43)31-48(49)52(34-23-27-38(28-24-34)58(4,5)6)56-50-30-36-14-8-10-16-40(36)42-18-12-20-44(54(42)50)55(51)56/h7-32H,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 740.99 g/mol, XLogP of 16.87, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140699497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).