30-ethyl-3,18-diphenyldodecacyclo[21.17.2.224,27.02,19.04,17.05,10.011,16.020,41.025,37.026,34.028,33.038,42]tetratetraconta-1(41),2,4(17),5,7,9,11,13,15,18,20,22,24(44),25(37),26(34),27(43),28(33),29,31,35,38(42),39-docosaene

C58H34 — CID 163918597

IUPAC30-ethyl-3,18-diphenyldodecacyclo[21.17.2.224,27.02,19.04,17.05,10.011,16.020,41.025,37.026,34.028,33.038,42]tetratetraconta-1(41),2,4(17),5,7,9,11,13,15,18,20,22,24(44),25(37),26(34),27(43),28(33),29,31,35,38(42),39-docosaene
SMILESCCc1ccc2c(c1)-c1ccc3c4ccc5c6c(ccc(c7ccc-2c1c73)c64)-c1c-5c(-c2ccccc2)c2c3ccccc3c3ccccc3c2c1-c1ccccc1
InChIInChI=1S/C58H34/c1-2-32-21-22-37-40-23-24-41-43-27-29-46-54-47(30-28-44(53(43)54)42-25-26-45(48(37)31-32)51(40)52(41)42)58-50(34-15-7-4-8-16-34)56-39-20-12-10-18-36(39)35-17-9-11-19-38(35)55(56)49(57(46)58)33-13-5-3-6-14-33/h3-31H,2H2,1H3
InChIKeyQYLKXKXEVZWMAM-UHFFFAOYSA-N
MW730.91 g/mol
LogP16.39
Rot. Bonds3

About 30-ethyl-3,18-diphenyldodecacyclo[21.17.2.224,27.02,19.04,17.05,10.011,16.020,41.025,37.026,34.028,33.038,42]tetratetraconta-1(41),2,4(17),5,7,9,11,13,15,18,20,22,24(44),25(37),26(34),27(43),28(33),29,31,35,38(42),39-docosaene

30-ethyl-3,18-diphenyldodecacyclo[21.17.2.224,27.02,19.04,17.05,10.011,16.020,41.025,37.026,34.028,33.038,42]tetratetraconta-1(41),2,4(17),5,7,9,11,13,15,18,20,22,24(44),25(37),26(34),27(43),28(33),29,31,35,38(42),39-docosaene (PubChem CID 163918597) has the molecular formula C58H34 and a molecular weight of 730.91 g/mol. Its IUPAC name is 30-ethyl-3,18-diphenyldodecacyclo[21.17.2.224,27.02,19.04,17.05,10.011,16.020,41.025,37.026,34.028,33.038,42]tetratetraconta-1(41),2,4(17),5,7,9,11,13,15,18,20,22,24(44),25(37),26(34),27(43),28(33),29,31,35,38(42),39-docosaene.

Molecular Properties

Compound Name30-ethyl-3,18-diphenyldodecacyclo[21.17.2.224,27.02,19.04,17.05,10.011,16.020,41.025,37.026,34.028,33.038,42]tetratetraconta-1(41),2,4(17),5,7,9,11,13,15,18,20,22,24(44),25(37),26(34),27(43),28(33),29,31,35,38(42),39-docosaene
PubChem CID163918597
Molecular FormulaC58H34
Molecular Weight730.91 g/mol
Exact Mass730.27
IUPAC Name30-ethyl-3,18-diphenyldodecacyclo[21.17.2.224,27.02,19.04,17.05,10.011,16.020,41.025,37.026,34.028,33.038,42]tetratetraconta-1(41),2,4(17),5,7,9,11,13,15,18,20,22,24(44),25(37),26(34),27(43),28(33),29,31,35,38(42),39-docosaene
SMILESCCc1ccc2c(c1)-c1ccc3c4ccc5c6c(ccc(c7ccc-2c1c73)c64)-c1c-5c(-c2ccccc2)c2c3ccccc3c3ccccc3c2c1-c1ccccc1
InChIInChI=1S/C58H34/c1-2-32-21-22-37-40-23-24-41-43-27-29-46-54-47(30-28-44(53(43)54)42-25-26-45(48(37)31-32)51(40)52(41)42)58-50(34-15-7-4-8-16-34)56-39-20-12-10-18-36(39)35-17-9-11-19-38(35)55(56)49(57(46)58)33-13-5-3-6-14-33/h3-31H,2H2,1H3
InChIKeyQYLKXKXEVZWMAM-UHFFFAOYSA-N
XLogP16.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.91
LogP ≤ 516.39
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 30-ethyl-3,18-diphenyldodecacyclo[21.17.2.224,27.02,19.04,17.05,10.011,16.020,41.025,37.026,34.028,33.038,42]tetratetraconta-1(41),2,4(17),5,7,9,11,13,15,18,20,22,24(44),25(37),26(34),27(43),28(33),29,31,35,38(42),39-docosaene with MolForge

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Related Compounds

3,18,30,31-tetraethyl-29,32-diphenyldodecacyclo[21.17.2.224,27.02,19.04,17.05,10.011,16.020,41.025,37.026,34.028,33.038,42]tetratetraconta-1(41),2(19),3,5,7,9,11,13,15,17,20,22,24(44),25(37),26(34),27(43),28,30,32,35,38(42),39-docosaene
CID 163998014
21,28-diphenyldecacyclo[17.13.2.22,5.03,15.04,12.06,11.016,33.020,29.022,27.030,34]hexatriaconta-1(33),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30(34),31,35-octadecaene
CID 20769969
37-phenyltridecacyclo[21.18.2.22,5.125,32.03,19.04,16.06,15.08,13.020,42.024,38.026,31.039,43.036,44]hexatetraconta-1(41),2(46),3(19),4(16),5(45),6,8,10,12,14,17,20(42),21,23(43),24,26,28,30,32(44),33,35,37,39-tricosaene
CID 123783192
2-ethyl-10-phenylanthracen-9-ol
CID 71405477
8,13-dimethyl-3,18-diphenylundecacyclo[21.12.2.29,12.124,28.02,19.04,17.05,10.011,16.020,36.033,37.032,38]tetraconta-1(36),2,4(17),5(10),6,8,11(16),12,14,18,20,22,24,26,28(38),29,31,33(37),34,39-icosaene
CID 59090336
21-(4-methylphenyl)-28-(2-phenylphenyl)decacyclo[17.13.2.22,5.03,15.04,12.06,11.016,33.020,29.022,27.030,34]hexatriaconta-1(32),2(36),3(15),4(12),5(35),6,8,10,13,16(33),17,19(34),20,22,24,26,28,30-octadecaene
CID 59642610
7,27-diphenyl-14,34-bis(2-phenylphenyl)dodecacyclo[21.17.2.22,5.03,19.04,16.06,15.08,13.020,41.024,37.026,35.028,33.038,42]tetratetraconta-1(40),2,4,6,8,10,12,14,16,18,20(41),21,23(42),24,26,28,30,32,34,36,38,43-docosaene;7,34-diphenyl-14,27-bis(2-phenylphenyl)dodecacyclo[21.17.2.22,5.03,19.04,16.06,15.08,13.020,41.024,37.026,35.028,33.038,42]tetratetraconta-1(41),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38(42),39,43-docosaene;9,31-diphenyl-16,38-bis(2-phenylphenyl)tridecacyclo[25.17.2.22,5.03,23.04,20.06,19.08,17.010,15.024,45.028,41.030,39.032,37.042,46]octatetraconta-1(44),2,4,6,8,10,12,14,16,18,20,22,24(45),25,27(46),28,30,32,34,36,38,40,42,47-tetracosaene;9,38-diphenyl-16,31-bis(2-phenylphenyl)tridecacyclo[25.17.2.22,5.03,23.04,20.06,19.08,17.010,15.024,45.028,41.030,39.032,37.042,46]octatetraconta-1(45),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42(46),43,47-tetracosaene
CID 159661880
7,8,9,10,21,22,23,24-octakis-phenylnonacyclo[17.9.2.22,5.03,15.04,12.06,11.016,29.020,25.026,30]dotriaconta-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26(30),27,31-hexadecaene;10,17,28,35-tetraphenyldodecacyclo[24.14.1.14,8.02,24.03,21.05,40.09,18.011,16.027,36.029,34.037,41.019,42]dotetraconta-1(40),2(24),3(21),4,6,8(42),9,11,13,15,17,19,22,25,27,29,31,33,35,37(41),38-henicosaene;7,14,25,32-tetraphenylundecacyclo[21.13.2.22,5.03,19.04,16.06,15.08,13.020,37.024,33.026,31.034,38]tetraconta-1(37),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34(38),35,39-icosaene
CID 158360758
31,32-diphenylnonacyclo[16.14.0.02,9.03,8.010,17.011,16.019,30.022,29.023,28]dotriaconta-1(32),2(9),3,5,7,10(17),11,13,15,18,20,22(29),23,25,27,30-hexadecaene
CID 134945087
3,19-bis(4-phenylphenyl)tridecacyclo[22.17.2.225,28.15,9.02,20.04,18.010,15.021,42.026,38.027,35.029,34.039,43.016,46]hexatetraconta-1(41),2,4(18),5,7,9(46),10,12,14,16,19,21(42),22,24(43),25,27,29,31,33,35,37,39,44-tricosaene
CID 159461885
32-fluoro-3,19-diphenyltridecacyclo[22.17.2.225,28.15,9.02,20.04,18.010,15.021,42.026,38.027,35.029,34.039,43.016,46]hexatetraconta-1(41),2,4(18),5,7,9(46),10,12,14,16,19,21(42),22,24(43),25,27,29(34),30,32,35,37,39,44-tricosaene
CID 88859556
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

Frequently Asked Questions

What is the IUPAC name of 30-ethyl-3,18-diphenyldodecacyclo[21.17.2.224,27.02,19.04,17.05,10.011,16.020,41.025,37.026,34.028,33.038,42]tetratetraconta-1(41),2,4(17),5,7,9,11,13,15,18,20,22,24(44),25(37),26(34),27(43),28(33),29,31,35,38(42),39-docosaene?
The IUPAC name of 30-ethyl-3,18-diphenyldodecacyclo[21.17.2.224,27.02,19.04,17.05,10.011,16.020,41.025,37.026,34.028,33.038,42]tetratetraconta-1(41),2,4(17),5,7,9,11,13,15,18,20,22,24(44),25(37),26(34),27(43),28(33),29,31,35,38(42),39-docosaene (CID 163918597) is 30-ethyl-3,18-diphenyldodecacyclo[21.17.2.224,27.02,19.04,17.05,10.011,16.020,41.025,37.026,34.028,33.038,42]tetratetraconta-1(41),2,4(17),5,7,9,11,13,15,18,20,22,24(44),25(37),26(34),27(43),28(33),29,31,35,38(42),39-docosaene.
What is the SMILES notation for 30-ethyl-3,18-diphenyldodecacyclo[21.17.2.224,27.02,19.04,17.05,10.011,16.020,41.025,37.026,34.028,33.038,42]tetratetraconta-1(41),2,4(17),5,7,9,11,13,15,18,20,22,24(44),25(37),26(34),27(43),28(33),29,31,35,38(42),39-docosaene?
The canonical SMILES for 30-ethyl-3,18-diphenyldodecacyclo[21.17.2.224,27.02,19.04,17.05,10.011,16.020,41.025,37.026,34.028,33.038,42]tetratetraconta-1(41),2,4(17),5,7,9,11,13,15,18,20,22,24(44),25(37),26(34),27(43),28(33),29,31,35,38(42),39-docosaene is CCc1ccc2c(c1)-c1ccc3c4ccc5c6c(ccc(c7ccc-2c1c73)c64)-c1c-5c(-c2ccccc2)c2c3ccccc3c3ccccc3c2c1-c1ccccc1.
What is the InChIKey of 30-ethyl-3,18-diphenyldodecacyclo[21.17.2.224,27.02,19.04,17.05,10.011,16.020,41.025,37.026,34.028,33.038,42]tetratetraconta-1(41),2,4(17),5,7,9,11,13,15,18,20,22,24(44),25(37),26(34),27(43),28(33),29,31,35,38(42),39-docosaene?
The InChIKey is QYLKXKXEVZWMAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H34/c1-2-32-21-22-37-40-23-24-41-43-27-29-46-54-47(30-28-44(53(43)54)42-25-26-45(48(37)31-32)51(40)52(41)42)58-50(34-15-7-4-8-16-34)56-39-20-12-10-18-36(39)35-17-9-11-19-38(35)55(56)49(57(46)58)33-13-5-3-6-14-33/h3-31H,2H2,1H3.
What are the key properties of 30-ethyl-3,18-diphenyldodecacyclo[21.17.2.224,27.02,19.04,17.05,10.011,16.020,41.025,37.026,34.028,33.038,42]tetratetraconta-1(41),2,4(17),5,7,9,11,13,15,18,20,22,24(44),25(37),26(34),27(43),28(33),29,31,35,38(42),39-docosaene?
30-ethyl-3,18-diphenyldodecacyclo[21.17.2.224,27.02,19.04,17.05,10.011,16.020,41.025,37.026,34.028,33.038,42]tetratetraconta-1(41),2,4(17),5,7,9,11,13,15,18,20,22,24(44),25(37),26(34),27(43),28(33),29,31,35,38(42),39-docosaene has a molecular weight of 730.91 g/mol, XLogP of 16.39, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 30-ethyl-3,18-diphenyldodecacyclo[21.17.2.224,27.02,19.04,17.05,10.011,16.020,41.025,37.026,34.028,33.038,42]tetratetraconta-1(41),2,4(17),5,7,9,11,13,15,18,20,22,24(44),25(37),26(34),27(43),28(33),29,31,35,38(42),39-docosaene is sourced from PubChem (CID 163918597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).