7,25-bis(4-tert-butyl-2,6-dimethylphenyl)decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5,7,9,11,13,15(38),16,18,20,22,24,27,29,31,33(37),34-nonadecaene

C62H52 — CID 58471068

IUPAC7,25-bis(4-tert-butyl-2,6-dimethylphenyl)decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5,7,9,11,13,15(38),16,18,20,22,24,27,29,31,33(37),34-nonadecaene
SMILESCc1cc(C(C)(C)C)cc(C)c1-c1cc2c3cc4c(cc3c(-c3c(C)cc(C(C)(C)C)cc3C)cc2c2cc3c(cc12)-c1cccc2cccc-3c12)-c1cccc2cccc-4c12
InChIInChI=1S/C62H52/c1-33-23-39(61(5,6)7)24-34(2)57(33)55-31-51-50-28-46-42-20-12-16-38-18-14-22-44(60(38)42)48(46)30-54(50)56(58-35(3)25-40(26-36(58)4)62(8,9)10)32-52(51)49-27-45-41-19-11-15-37-17-13-21-43(59(37)41)47(45)29-53(49)55/h11-32H,1-10H3
InChIKeyYOLXKTLCKONDSO-UHFFFAOYSA-N
MW797.10 g/mol
LogP17.91
Rot. Bonds2

About 7,25-bis(4-tert-butyl-2,6-dimethylphenyl)decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5,7,9,11,13,15(38),16,18,20,22,24,27,29,31,33(37),34-nonadecaene

7,25-bis(4-tert-butyl-2,6-dimethylphenyl)decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5,7,9,11,13,15(38),16,18,20,22,24,27,29,31,33(37),34-nonadecaene (PubChem CID 58471068) has the molecular formula C62H52 and a molecular weight of 797.10 g/mol. Its IUPAC name is 7,25-bis(4-tert-butyl-2,6-dimethylphenyl)decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5,7,9,11,13,15(38),16,18,20,22,24,27,29,31,33(37),34-nonadecaene.

Molecular Properties

Compound Name7,25-bis(4-tert-butyl-2,6-dimethylphenyl)decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5,7,9,11,13,15(38),16,18,20,22,24,27,29,31,33(37),34-nonadecaene
PubChem CID58471068
Molecular FormulaC62H52
Molecular Weight797.10 g/mol
Exact Mass796.41
IUPAC Name7,25-bis(4-tert-butyl-2,6-dimethylphenyl)decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5,7,9,11,13,15(38),16,18,20,22,24,27,29,31,33(37),34-nonadecaene
SMILESCc1cc(C(C)(C)C)cc(C)c1-c1cc2c3cc4c(cc3c(-c3c(C)cc(C(C)(C)C)cc3C)cc2c2cc3c(cc12)-c1cccc2cccc-3c12)-c1cccc2cccc-4c12
InChIInChI=1S/C62H52/c1-33-23-39(61(5,6)7)24-34(2)57(33)55-31-51-50-28-46-42-20-12-16-38-18-14-22-44(60(38)42)48(46)30-54(50)56(58-35(3)25-40(26-36(58)4)62(8,9)10)32-52(51)49-27-45-41-19-11-15-37-17-13-21-43(59(37)41)47(45)29-53(49)55/h11-32H,1-10H3
InChIKeyYOLXKTLCKONDSO-UHFFFAOYSA-N
XLogP17.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.10
LogP ≤ 517.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 7,25-bis(4-tert-butyl-2,6-dimethylphenyl)decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5,7,9,11,13,15(38),16,18,20,22,24,27,29,31,33(37),34-nonadecaene with MolForge

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Related Compounds

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CID 118267415
8-methylbenzo[k]fluoranthene
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1-N,2-N-bis(4-tert-butyl-2,6-dimethylphenyl)acenaphthylene-1,2-diimine
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2,17,33,34-tetrakis(4-tert-butyl-2,6-dimethylphenyl)decacyclo[23.5.3.110,14.03,12.06,11.013,30.016,29.018,27.021,26.028,32]tetratriaconta-1(31),2,4,6(11),7,9,12,14(34),15,17,19,21(26),22,24,27,29,32-heptadecaene
CID 139189737
CID 159042007
CID 159042007
7,25-bis(2-fluorophenyl)decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5,7,9,11,13,15(38),16,18,20,22,24,27,29,31,33(37),34-nonadecaene
CID 58471039
7,12-bis(3,5-ditert-butylphenyl)-3-fluoranthen-8-ylbenzo[k]fluoranthene
CID 58390239
benzo[k]fluoranthene;ethane
CID 142369852
3,19-bis(3,5-ditert-butylphenyl)-31-(2,6-dimethylphenyl)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
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6-(7-tert-butylpyren-1-yl)pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaene
CID 59845238
13-methyl-12-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaene
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7,25-bis(2,6-dimethylphenyl)decacyclo[31.3.2.111,15.02,28.04,26.05,23.08,22.010,20.029,37.019,39]nonatriaconta-2,4,6,8,10(20),11,13,15(39),16,18,21,23,25,27,29,31-hexadecaene
CID 90954287

Frequently Asked Questions

What is the IUPAC name of 7,25-bis(4-tert-butyl-2,6-dimethylphenyl)decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5,7,9,11,13,15(38),16,18,20,22,24,27,29,31,33(37),34-nonadecaene?
The IUPAC name of 7,25-bis(4-tert-butyl-2,6-dimethylphenyl)decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5,7,9,11,13,15(38),16,18,20,22,24,27,29,31,33(37),34-nonadecaene (CID 58471068) is 7,25-bis(4-tert-butyl-2,6-dimethylphenyl)decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5,7,9,11,13,15(38),16,18,20,22,24,27,29,31,33(37),34-nonadecaene.
What is the SMILES notation for 7,25-bis(4-tert-butyl-2,6-dimethylphenyl)decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5,7,9,11,13,15(38),16,18,20,22,24,27,29,31,33(37),34-nonadecaene?
The canonical SMILES for 7,25-bis(4-tert-butyl-2,6-dimethylphenyl)decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5,7,9,11,13,15(38),16,18,20,22,24,27,29,31,33(37),34-nonadecaene is Cc1cc(C(C)(C)C)cc(C)c1-c1cc2c3cc4c(cc3c(-c3c(C)cc(C(C)(C)C)cc3C)cc2c2cc3c(cc12)-c1cccc2cccc-3c12)-c1cccc2cccc-4c12.
What is the InChIKey of 7,25-bis(4-tert-butyl-2,6-dimethylphenyl)decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5,7,9,11,13,15(38),16,18,20,22,24,27,29,31,33(37),34-nonadecaene?
The InChIKey is YOLXKTLCKONDSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H52/c1-33-23-39(61(5,6)7)24-34(2)57(33)55-31-51-50-28-46-42-20-12-16-38-18-14-22-44(60(38)42)48(46)30-54(50)56(58-35(3)25-40(26-36(58)4)62(8,9)10)32-52(51)49-27-45-41-19-11-15-37-17-13-21-43(59(37)41)47(45)29-53(49)55/h11-32H,1-10H3.
What are the key properties of 7,25-bis(4-tert-butyl-2,6-dimethylphenyl)decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5,7,9,11,13,15(38),16,18,20,22,24,27,29,31,33(37),34-nonadecaene?
7,25-bis(4-tert-butyl-2,6-dimethylphenyl)decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5,7,9,11,13,15(38),16,18,20,22,24,27,29,31,33(37),34-nonadecaene has a molecular weight of 797.10 g/mol, XLogP of 17.91, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7,25-bis(4-tert-butyl-2,6-dimethylphenyl)decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5,7,9,11,13,15(38),16,18,20,22,24,27,29,31,33(37),34-nonadecaene is sourced from PubChem (CID 58471068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).