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

C62H64 — CID 156677028

IUPAC18-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
SMILESCC(C)(C)c1cc(-c2c3c(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccccc24)-c2ccc4c5cc(C(C)(C)C)cc6cccc(c7ccc-3c2c74)c65)cc(C(C)(C)C)c1
InChIInChI=1S/C62H64/c1-58(2,3)38-28-36(29-39(32-38)59(4,5)6)52-44-20-16-17-21-45(44)53(37-30-40(60(7,8)9)33-41(31-37)61(10,11)12)57-49-26-24-47-50-34-42(62(13,14)15)27-35-19-18-22-43(51(35)50)46-23-25-48(56(52)57)55(49)54(46)47/h16-34H,1-15H3
InChIKeyBRJBMHGFDIEPLN-UHFFFAOYSA-N
MW809.19 g/mol
LogP18.36
Rot. Bonds2

About 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

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 (PubChem CID 156677028) has the molecular formula C62H64 and a molecular weight of 809.19 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name18-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
PubChem CID156677028
Molecular FormulaC62H64
Molecular Weight809.19 g/mol
Exact Mass808.50
IUPAC Name18-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
SMILESCC(C)(C)c1cc(-c2c3c(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccccc24)-c2ccc4c5cc(C(C)(C)C)cc6cccc(c7ccc-3c2c74)c65)cc(C(C)(C)C)c1
InChIInChI=1S/C62H64/c1-58(2,3)38-28-36(29-39(32-38)59(4,5)6)52-44-20-16-17-21-45(44)53(37-30-40(60(7,8)9)33-41(31-37)61(10,11)12)57-49-26-24-47-50-34-42(62(13,14)15)27-35-19-18-22-43(51(35)50)46-23-25-48(56(52)57)55(49)54(46)47/h16-34H,1-15H3
InChIKeyBRJBMHGFDIEPLN-UHFFFAOYSA-N
XLogP18.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.19
LogP ≤ 518.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

5,17-bis(3,5-ditert-butylphenyl)-26,33-diphenylundecacyclo[22.13.2.17,11.02,20.04,18.06,16.021,38.025,34.027,32.035,39.015,40]tetraconta-1(38),2,4(18),5,7,9,11(40),12,14,16,19,21,23,25,27,29,31,33,35(39),36-icosaene
CID 123568689
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
3,19,30,37-tetrakis(3,5-ditert-butylphenyl)tetradecacyclo[22.21.2.225,28.15,9.02,20.04,18.010,15.021,46.026,42.027,39.029,38.031,36.043,47.016,50]pentaconta-1(45),2,4(18),5,7,9(50),10,12,14,16,19,21(46),22,24(47),25,27,29,31,33,35,37,39,41,43,48-pentacosaene
CID 123518961
7,12-bis(3,5-ditert-butylphenyl)-3-fluoranthen-8-ylbenzo[k]fluoranthene
CID 58390239
5,17-bis(3,5-ditert-butylphenyl)-26,33-diphenyldodecacyclo[22.13.2.27,10.02,20.04,18.06,16.08,15.09,12.021,38.025,34.027,32.035,39]hentetraconta-1(38),2,4(18),5,7,9,12,14,16,19,21,23,25,27,29,31,33,35(39),36,40-icosaene
CID 164838723
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
7,14,25,37-tetraphenyltridecacyclo[21.18.2.22,5.127,31.03,19.04,16.06,15.08,13.020,42.024,38.026,36.039,43.035,44]hexatetraconta-1(42),2,4,6,8,10,12,14,16,18,20,22,24,26(36),27,29,31(44),32,34,37,39(43),40,45-tricosaene
CID 153474269
3,15-bis(3,5-ditert-butylphenyl)octacyclo[18.5.2.15,9.02,16.04,14.017,26.023,27.013,28]octacosa-1(26),2,4(14),5,7,9(28),10,12,15,17,19,23(27),24-tridecaene-21,22-dione
CID 11803237
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
CID 140785300
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
5-benzo[c]phenanthren-5-ylbenzo[c]phenanthrene;5-(10-benzo[c]phenanthren-5-yl-2,6-ditert-butylanthracen-9-yl)benzo[c]phenanthrene;5-(4-benzo[c]phenanthren-5-ylphenyl)benzo[c]phenanthrene
CID 158647799
8'-tert-butyl-25',32'-bis(3,5-ditert-butylphenyl)spiro[fluorene-9,5'-undecacyclo[19.17.2.12,13.04,12.06,11.018,39.022,35.024,33.026,31.036,40.017,41]hentetraconta-1(38),2,4(12),6(11),7,9,13,15,17(41),18(39),19,21(40),22,24,26,28,30,32,34,36-icosaene]
CID 123464837

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1cc(-c2c3c(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccccc24)-c2ccc4c5cc(C(C)(C)C)cc6cccc(c7ccc-3c2c74)c65)cc(C(C)(C)C)c1.
What is the InChIKey of 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?
The InChIKey is BRJBMHGFDIEPLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H64/c1-58(2,3)38-28-36(29-39(32-38)59(4,5)6)52-44-20-16-17-21-45(44)53(37-30-40(60(7,8)9)33-41(31-37)61(10,11)12)57-49-26-24-47-50-34-42(62(13,14)15)27-35-19-18-22-43(51(35)50)46-23-25-48(56(52)57)55(49)54(46)47/h16-34H,1-15H3.
What are the key properties of 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?
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 has a molecular weight of 809.19 g/mol, XLogP of 18.36, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156677028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).