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

C60H48 — CID 132518134

IUPAC14,29,44-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
SMILESCC(C)(C)c1cc2c3ccccc3cc3c2c(c1)c1c2c4cc5ccccc5c5cc(C(C)(C)C)cc(c54)c2c2c4cc5ccccc5c5cc(C(C)(C)C)cc(c54)c2c31
InChIInChI=1S/C60H48/c1-58(2,3)34-25-40-37-19-13-10-16-31(37)22-43-49(40)46(28-34)55-52(43)56-48-30-36(60(7,8)9)27-42-39-21-15-12-18-33(39)24-45(51(42)48)54(56)57-47-29-35(59(4,5)6)26-41-38-20-14-11-17-32(38)23-44(50(41)47)53(55)57/h10-30H,1-9H3
InChIKeyHVGJEKPXLFFPLB-UHFFFAOYSA-N
MW769.04 g/mol
LogP17.73
Rot. Bonds

About 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

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 (PubChem CID 132518134) has the molecular formula C60H48 and a molecular weight of 769.04 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name14,29,44-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
PubChem CID132518134
Molecular FormulaC60H48
Molecular Weight769.04 g/mol
Exact Mass768.38
IUPAC Name14,29,44-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
SMILESCC(C)(C)c1cc2c3ccccc3cc3c2c(c1)c1c2c4cc5ccccc5c5cc(C(C)(C)C)cc(c54)c2c2c4cc5ccccc5c5cc(C(C)(C)C)cc(c54)c2c31
InChIInChI=1S/C60H48/c1-58(2,3)34-25-40-37-19-13-10-16-31(37)22-43-49(40)46(28-34)55-52(43)56-48-30-36(60(7,8)9)27-42-39-21-15-12-18-33(39)24-45(51(42)48)54(56)57-47-29-35(59(4,5)6)26-41-38-20-14-11-17-32(38)23-44(50(41)47)53(55)57/h10-30H,1-9H3
InChIKeyHVGJEKPXLFFPLB-UHFFFAOYSA-N
XLogP17.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.04
LogP ≤ 517.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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CID 58470908
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
undecacyclo[19.17.1.12,16.13,7.126,34.08,13.025,39.028,33.015,42.020,41.038,40]dotetraconta-1(39),2(41),3,5,7(42),8,10,12,14,16,18,20,22,24,26,28,30,32,34(40),35,37-henicosaene
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CID 132549358
heptacyclo[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;tetracene
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CID 23148611
nonacyclo[20.12.0.02,15.03,12.04,33.06,11.016,21.023,28.029,34]tetratriaconta-1(22),2(15),3(12),4,6,8,10,13,16,18,20,23,25,27,29(34),30,32-heptadecaene
CID 21082984
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CID 10506109
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CID 11136326
N,N-bis(4-tert-butylphenyl)phenanthren-9-amine
CID 177481694

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1cc2c3ccccc3cc3c2c(c1)c1c2c4cc5ccccc5c5cc(C(C)(C)C)cc(c54)c2c2c4cc5ccccc5c5cc(C(C)(C)C)cc(c54)c2c31.
What is the InChIKey of 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?
The InChIKey is HVGJEKPXLFFPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H48/c1-58(2,3)34-25-40-37-19-13-10-16-31(37)22-43-49(40)46(28-34)55-52(43)56-48-30-36(60(7,8)9)27-42-39-21-15-12-18-33(39)24-45(51(42)48)54(56)57-47-29-35(59(4,5)6)26-41-38-20-14-11-17-32(38)23-44(50(41)47)53(55)57/h10-30H,1-9H3.
What are the key properties of 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?
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 has a molecular weight of 769.04 g/mol, XLogP of 17.73, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 132518134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).