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

C44H38 — CID 123989759

IUPAC27-(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
SMILESCc1cc(C)cc(-c2cc3c4c(cc5ccc6c7c(cc2c6c53)-c2cc(C)ccc2C7(C)C)C(C)(C)c2ccc(C)cc2-4)c1
InChIInChI=1S/C44H38/c1-23-9-13-36-31(18-23)33-22-32-30(28-16-25(3)15-26(4)17-28)21-35-39-27(11-12-29(41(32)39)42(33)44(36,7)8)20-38-40(35)34-19-24(2)10-14-37(34)43(38,5)6/h9-22H,1-8H3
InChIKeyCFDLSBUAWWCKOE-UHFFFAOYSA-N
MW566.79 g/mol
LogP12.10
Rot. Bonds1

About 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

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 (PubChem CID 123989759) has the molecular formula C44H38 and a molecular weight of 566.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name27-(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
PubChem CID123989759
Molecular FormulaC44H38
Molecular Weight566.79 g/mol
Exact Mass566.30
IUPAC Name27-(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
SMILESCc1cc(C)cc(-c2cc3c4c(cc5ccc6c7c(cc2c6c53)-c2cc(C)ccc2C7(C)C)C(C)(C)c2ccc(C)cc2-4)c1
InChIInChI=1S/C44H38/c1-23-9-13-36-31(18-23)33-22-32-30(28-16-25(3)15-26(4)17-28)21-35-39-27(11-12-29(41(32)39)42(33)44(36,7)8)20-38-40(35)34-19-24(2)10-14-37(34)43(38,5)6/h9-22H,1-8H3
InChIKeyCFDLSBUAWWCKOE-UHFFFAOYSA-N
XLogP12.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.79
LogP ≤ 512.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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
4-(7,7-dimethylbenzo[c]fluoren-5-yl)heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaene
CID 167411777
3,6-bis(3,5-dimethylphenyl)-9,9-dimethylfluorene
CID 171740128
2,6,9,9-tetramethylfluorene
CID 23527438
9,9-dimethylfluorene;7-methyl-1-(6-methylnaphthalen-2-yl)pyrene
CID 91155116
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
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
3,9,11,11-tetramethylbenzo[a]fluorene
CID 59806680
3,3,10,10-tetramethylhexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1(23),2(11),4,6,8,12,14,16(24),17,19,21-undecaene
CID 123216847
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C)cc(-c2cc3c4c(cc5ccc6c7c(cc2c6c53)-c2cc(C)ccc2C7(C)C)C(C)(C)c2ccc(C)cc2-4)c1.
What is the InChIKey of 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?
The InChIKey is CFDLSBUAWWCKOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H38/c1-23-9-13-36-31(18-23)33-22-32-30(28-16-25(3)15-26(4)17-28)21-35-39-27(11-12-29(41(32)39)42(33)44(36,7)8)20-38-40(35)34-19-24(2)10-14-37(34)43(38,5)6/h9-22H,1-8H3.
What are the key properties of 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?
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 has a molecular weight of 566.79 g/mol, XLogP of 12.10, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123989759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).