5,20-ditert-butyl-9,9,24,24-tetramethyloctacyclo[13.13.2.02,10.03,8.012,29.017,25.018,23.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15,17(25),18(23),19,21,26(30),27-tetradecaene

C42H42 — CID 123476022

IUPAC5,20-ditert-butyl-9,9,24,24-tetramethyloctacyclo[13.13.2.02,10.03,8.012,29.017,25.018,23.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15,17(25),18(23),19,21,26(30),27-tetradecaene
SMILESCC(C)(C)c1ccc2c(c1)-c1c(cc3ccc4cc5c(c6ccc1c3c46)C(C)(C)c1ccc(C(C)(C)C)cc1-5)C2(C)C
InChIInChI=1S/C42H42/c1-39(2,3)25-13-17-32-29(21-25)30-19-23-11-12-24-20-34-37(27-15-16-28(36(23)35(24)27)38(30)42(32,9)10)31-22-26(40(4,5)6)14-18-33(31)41(34,7)8/h11-22H,1-10H3
InChIKeySVPBOZKNLKHCLH-UHFFFAOYSA-N
MW546.80 g/mol
LogP11.79
Rot. Bonds

About 5,20-ditert-butyl-9,9,24,24-tetramethyloctacyclo[13.13.2.02,10.03,8.012,29.017,25.018,23.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15,17(25),18(23),19,21,26(30),27-tetradecaene

5,20-ditert-butyl-9,9,24,24-tetramethyloctacyclo[13.13.2.02,10.03,8.012,29.017,25.018,23.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15,17(25),18(23),19,21,26(30),27-tetradecaene (PubChem CID 123476022) has the molecular formula C42H42 and a molecular weight of 546.80 g/mol. Its IUPAC name is 5,20-ditert-butyl-9,9,24,24-tetramethyloctacyclo[13.13.2.02,10.03,8.012,29.017,25.018,23.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15,17(25),18(23),19,21,26(30),27-tetradecaene.

Molecular Properties

Compound Name5,20-ditert-butyl-9,9,24,24-tetramethyloctacyclo[13.13.2.02,10.03,8.012,29.017,25.018,23.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15,17(25),18(23),19,21,26(30),27-tetradecaene
PubChem CID123476022
Molecular FormulaC42H42
Molecular Weight546.80 g/mol
Exact Mass546.33
IUPAC Name5,20-ditert-butyl-9,9,24,24-tetramethyloctacyclo[13.13.2.02,10.03,8.012,29.017,25.018,23.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15,17(25),18(23),19,21,26(30),27-tetradecaene
SMILESCC(C)(C)c1ccc2c(c1)-c1c(cc3ccc4cc5c(c6ccc1c3c46)C(C)(C)c1ccc(C(C)(C)C)cc1-5)C2(C)C
InChIInChI=1S/C42H42/c1-39(2,3)25-13-17-32-29(21-25)30-19-23-11-12-24-20-34-37(27-15-16-28(36(23)35(24)27)38(30)42(32,9)10)31-22-26(40(4,5)6)14-18-33(31)41(34,7)8/h11-22H,1-10H3
InChIKeySVPBOZKNLKHCLH-UHFFFAOYSA-N
XLogP11.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.80
LogP ≤ 511.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 5,20-ditert-butyl-9,9,24,24-tetramethyloctacyclo[13.13.2.02,10.03,8.012,29.017,25.018,23.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15,17(25),18(23),19,21,26(30),27-tetradecaene with MolForge

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Related Compounds

27-(3,5-dimethylphenyl)-5,9,9,17,17,21-hexamethyloctacyclo[13.13.2.02,10.03,8.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),18(23),19,21,25,27-tetradecaene
CID 123989759
9,9-dimethylhexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaene
CID 58219949
20,20,24,24-tetramethyldecacyclo[28.6.2.02,25.03,23.05,21.06,19.07,16.010,15.027,37.034,38]octatriaconta-1(37),2(25),3(23),4,6(19),7(16),8,10,12,14,17,21,26,28,30(38),31,33,35-octadecaene;20,20,24,24-tetramethyldecacyclo[28.6.2.02,25.03,23.05,21.06,19.08,17.010,15.027,37.034,38]octatriaconta-1(37),2(25),3(23),4,6,8,10,12,14,16,18,21,26,28,30(38),31,33,35-octadecaene;20,20,24,24-tetramethylundecacyclo[24.10.2.27,10.02,25.03,23.05,21.06,19.08,17.09,14.030,38.033,37]tetraconta-1(36),2(25),3(23),4,6(19),7,9(14),10,12,15,17,21,26,28,30(38),31,33(37),34,39-nonadecaene;20,20,24,24-tetramethylundecacyclo[28.6.2.27,10.02,25.03,23.05,21.06,19.08,17.09,14.027,37.034,38]tetraconta-1(37),2(25),3(23),4,6(19),7,9(14),10,12,15,17,21,26,28,30(38),31,33,35,39-nonadecaene
CID 157265694
17-tert-butyl-6-(9,9-dimethylfluoren-2-yl)-9,9-dimethylhexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene
CID 58402162
6-(11,11-dimethylbenzo[a]fluoren-8-yl)-9,9-dimethylhexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaene
CID 142362875
1,4,6-tritert-butyl-9,9-dimethylfluorene
CID 168803063
17-tert-butyl-N,N-bis(9,9-dimethylfluoren-2-yl)-9,9-dimethylhexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaen-6-amine
CID 58402179
13,13,31,31-tetramethyldecacyclo[17.17.2.02,14.03,12.04,9.016,37.020,32.021,30.022,27.034,38]octatriaconta-1(37),2(14),3(12),4,6,8,10,15,17,19(38),20(32),21(30),22,24,26,28,33,35-octadecaene;13,13,31,31-tetramethyldecacyclo[17.17.2.02,14.03,12.05,10.016,37.020,32.021,30.023,28.034,38]octatriaconta-1(37),2(14),3,5,7,9,11,15,17,19(38),20(32),21,23,25,27,29,33,35-octadecaene;9,9,23,23-tetramethyloctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3,5,7,11,13,15(30),16(24),17,19,21,25,27-tetradecaene;21,21,35,35-tetramethylundecacyclo[25.13.2.02,22.03,20.05,18.06,11.012,17.024,41.028,36.029,34.038,42]dotetraconta-1(41),2(22),3(20),4,6,8,10,12,14,16,18,23,25,27(42),28(36),29,31,33,37,39-icosaene
CID 162156008
2-(17-tert-butyl-9,9-dimethyl-6-hexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaenyl)pyrimidine
CID 58402156
2,2'-bis(17-tert-butyl-9,9-dimethyl-6-hexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaenyl)-9,9'-spirobi[fluorene]
CID 170533763
3-[6-(2,7-ditert-butyl-9,9-dimethylfluoren-4-yl)naphthalen-2-yl]benzo[e]pyrene
CID 58454013
6,6,16,16-tetramethyl-23-naphthalen-1-yl-10-phenyloctacyclo[20.6.2.02,17.03,15.05,13.07,12.019,29.026,30]triaconta-1(29),2(17),3(15),4,7(12),8,10,13,18,20,22,24,26(30),27-tetradecaene
CID 58261530

Frequently Asked Questions

What is the IUPAC name of 5,20-ditert-butyl-9,9,24,24-tetramethyloctacyclo[13.13.2.02,10.03,8.012,29.017,25.018,23.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15,17(25),18(23),19,21,26(30),27-tetradecaene?
The IUPAC name of 5,20-ditert-butyl-9,9,24,24-tetramethyloctacyclo[13.13.2.02,10.03,8.012,29.017,25.018,23.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15,17(25),18(23),19,21,26(30),27-tetradecaene (CID 123476022) is 5,20-ditert-butyl-9,9,24,24-tetramethyloctacyclo[13.13.2.02,10.03,8.012,29.017,25.018,23.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15,17(25),18(23),19,21,26(30),27-tetradecaene.
What is the SMILES notation for 5,20-ditert-butyl-9,9,24,24-tetramethyloctacyclo[13.13.2.02,10.03,8.012,29.017,25.018,23.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15,17(25),18(23),19,21,26(30),27-tetradecaene?
The canonical SMILES for 5,20-ditert-butyl-9,9,24,24-tetramethyloctacyclo[13.13.2.02,10.03,8.012,29.017,25.018,23.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15,17(25),18(23),19,21,26(30),27-tetradecaene is CC(C)(C)c1ccc2c(c1)-c1c(cc3ccc4cc5c(c6ccc1c3c46)C(C)(C)c1ccc(C(C)(C)C)cc1-5)C2(C)C.
What is the InChIKey of 5,20-ditert-butyl-9,9,24,24-tetramethyloctacyclo[13.13.2.02,10.03,8.012,29.017,25.018,23.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15,17(25),18(23),19,21,26(30),27-tetradecaene?
The InChIKey is SVPBOZKNLKHCLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42/c1-39(2,3)25-13-17-32-29(21-25)30-19-23-11-12-24-20-34-37(27-15-16-28(36(23)35(24)27)38(30)42(32,9)10)31-22-26(40(4,5)6)14-18-33(31)41(34,7)8/h11-22H,1-10H3.
What are the key properties of 5,20-ditert-butyl-9,9,24,24-tetramethyloctacyclo[13.13.2.02,10.03,8.012,29.017,25.018,23.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15,17(25),18(23),19,21,26(30),27-tetradecaene?
5,20-ditert-butyl-9,9,24,24-tetramethyloctacyclo[13.13.2.02,10.03,8.012,29.017,25.018,23.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15,17(25),18(23),19,21,26(30),27-tetradecaene has a molecular weight of 546.80 g/mol, XLogP of 11.79, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5,20-ditert-butyl-9,9,24,24-tetramethyloctacyclo[13.13.2.02,10.03,8.012,29.017,25.018,23.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15,17(25),18(23),19,21,26(30),27-tetradecaene is sourced from PubChem (CID 123476022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).