5,23-diphenyl-12,14-di(propan-2-yl)decacyclo[25.7.1.17,11.02,26.04,24.06,22.08,21.09,18.010,15.031,35]hexatriaconta-1(34),2,4(24),5,7(36),8(21),9(18),10(15),11,13,16,19,22,25,27,29,31(35),32-octadecaene

C54H38 — CID 123588268

IUPAC5,23-diphenyl-12,14-di(propan-2-yl)decacyclo[25.7.1.17,11.02,26.04,24.06,22.08,21.09,18.010,15.031,35]hexatriaconta-1(34),2,4(24),5,7(36),8(21),9(18),10(15),11,13,16,19,22,25,27,29,31(35),32-octadecaene
SMILESCC(C)c1cc(C(C)C)c2cc3c4c(-c5ccccc5)c5cc6c(cc5c(-c5ccccc5)c4c4ccc5ccc1c2c5c43)c1cccc2cccc6c21
InChIInChI=1S/C54H38/c1-29(2)39-25-40(30(3)4)43-28-46-52-38(24-22-34-21-23-37(39)51(43)50(34)52)53-48(32-13-7-5-8-14-32)44-26-41-35-19-11-17-31-18-12-20-36(47(31)35)42(41)27-45(44)49(54(46)53)33-15-9-6-10-16-33/h5-30H,1-4H3
InChIKeyVVSAMJOJOINGNS-UHFFFAOYSA-N
MW686.90 g/mol
LogP15.96
Rot. Bonds4

About 5,23-diphenyl-12,14-di(propan-2-yl)decacyclo[25.7.1.17,11.02,26.04,24.06,22.08,21.09,18.010,15.031,35]hexatriaconta-1(34),2,4(24),5,7(36),8(21),9(18),10(15),11,13,16,19,22,25,27,29,31(35),32-octadecaene

5,23-diphenyl-12,14-di(propan-2-yl)decacyclo[25.7.1.17,11.02,26.04,24.06,22.08,21.09,18.010,15.031,35]hexatriaconta-1(34),2,4(24),5,7(36),8(21),9(18),10(15),11,13,16,19,22,25,27,29,31(35),32-octadecaene (PubChem CID 123588268) has the molecular formula C54H38 and a molecular weight of 686.90 g/mol. Its IUPAC name is 5,23-diphenyl-12,14-di(propan-2-yl)decacyclo[25.7.1.17,11.02,26.04,24.06,22.08,21.09,18.010,15.031,35]hexatriaconta-1(34),2,4(24),5,7(36),8(21),9(18),10(15),11,13,16,19,22,25,27,29,31(35),32-octadecaene.

Molecular Properties

Compound Name5,23-diphenyl-12,14-di(propan-2-yl)decacyclo[25.7.1.17,11.02,26.04,24.06,22.08,21.09,18.010,15.031,35]hexatriaconta-1(34),2,4(24),5,7(36),8(21),9(18),10(15),11,13,16,19,22,25,27,29,31(35),32-octadecaene
PubChem CID123588268
Molecular FormulaC54H38
Molecular Weight686.90 g/mol
Exact Mass686.30
IUPAC Name5,23-diphenyl-12,14-di(propan-2-yl)decacyclo[25.7.1.17,11.02,26.04,24.06,22.08,21.09,18.010,15.031,35]hexatriaconta-1(34),2,4(24),5,7(36),8(21),9(18),10(15),11,13,16,19,22,25,27,29,31(35),32-octadecaene
SMILESCC(C)c1cc(C(C)C)c2cc3c4c(-c5ccccc5)c5cc6c(cc5c(-c5ccccc5)c4c4ccc5ccc1c2c5c43)c1cccc2cccc6c21
InChIInChI=1S/C54H38/c1-29(2)39-25-40(30(3)4)43-28-46-52-38(24-22-34-21-23-37(39)51(43)50(34)52)53-48(32-13-7-5-8-14-32)44-26-41-35-19-11-17-31-18-12-20-36(47(31)35)42(41)27-45(44)49(54(46)53)33-15-9-6-10-16-33/h5-30H,1-4H3
InChIKeyVVSAMJOJOINGNS-UHFFFAOYSA-N
XLogP15.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.90
LogP ≤ 515.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 5,23-diphenyl-12,14-di(propan-2-yl)decacyclo[25.7.1.17,11.02,26.04,24.06,22.08,21.09,18.010,15.031,35]hexatriaconta-1(34),2,4(24),5,7(36),8(21),9(18),10(15),11,13,16,19,22,25,27,29,31(35),32-octadecaene with MolForge

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Related Compounds

3,19-diphenyloctacyclo[19.7.1.17,11.02,20.04,18.06,16.025,29.015,30]triaconta-1(28),2,4(18),5,7,9,11(30),12,14,16,19,21,23,25(29),26-pentadecaene
CID 22639653
3-phenyl-19-(2-phenylphenyl)-30,37-di(propan-2-yl)tetradecacyclo[22.21.2.225,28.17,11.02,20.04,18.06,16.021,46.026,42.027,39.029,38.031,36.043,47.015,50]pentaconta-1(46),2,4(18),5,7,9,11(50),12,14,16,19,21,23,25(49),26(42),27(39),28(48),29,31,33,35,37,40,43(47),44-pentacosaene
CID 153474237
15-phenyloctacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2,4(14),5,7,9(30),10,12,15,17,19,21,23,25(29),26-pentadecaene
CID 58068210
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
5,23,29,33-tetraphenyldecacyclo[25.7.1.17,11.02,26.04,24.06,22.08,21.09,18.010,15.031,35]hexatriaconta-1(34),2,4(24),5,7(36),8(21),9(18),10(15),11,13,16,19,22,25,27(35),28,30,32-octadecaene
CID 123554525
3,5,25,27-tetraphenyl-12,18,34,40-tetra(propan-2-yl)tetradecacyclo[30.12.2.27,10.111,15.133,37.02,28.04,26.06,24.08,23.09,20.029,45.042,46.019,48.041,47]pentaconta-1(45),2,4,6(24),7,9,11,13,15(48),16,18,20,22,25,27,29,31,33,35,37(47),38,40,42(46),43,49-pentacosaene
CID 123789365
CID 102085627
CID 102085627
3,10,19-triphenylnonacyclo[19.11.1.17,11.02,20.04,18.06,16.023,28.029,33.015,34]tetratriaconta-1(32),2,4(18),5,7(34),8,10,12,14,16,19,21,23,25,27,29(33),30-heptadecaene
CID 58470850
10,32-bis(2,6-dimethylphenyl)-3,19-diphenyltridecacyclo[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(41),2,4(18),5,7(46),8,10,12,14,16,19,21(42),22,24(43),25,27,29(34),30,32,35,37,39,44-tricosaene;10,32-bis[2,6-di(propan-2-yl)phenyl]-3,19-diphenyltridecacyclo[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(41),2,4(18),5,7(46),8,10,12,14,16,19,21(42),22,24(43),25,27,29(34),30,32,35,37,39,44-tricosaene;10-[2,6-di(propan-2-yl)phenyl]-3,19-diphenyltridecacyclo[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(41),2,4(18),5,7(46),8,10,12,14,16,19,21(42),22,24(43),25,27,29,31,33,35,37,39,44-tricosaene;31-[2,6-di(propan-2-yl)phenyl]-3,19-diphenyltridecacyclo[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 157158963
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
CID 20769968
37-phenyl-17,45-di(propan-2-yl)tridecacyclo[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),3,5(45),6,8,10,12,14,16,18,20(42),21,23(43),24,26,28,30,32(44),33,35,37,39-tricosaene
CID 123336715
10,26-dinaphthalen-1-yl-3,19-diphenyloctacyclo[19.7.1.17,11.02,20.04,18.06,16.025,29.015,30]triaconta-1(29),2,4(18),5,7(30),8,10,12,14,16,19,21,23,25,27-pentadecaene
CID 123976899

Frequently Asked Questions

What is the IUPAC name of 5,23-diphenyl-12,14-di(propan-2-yl)decacyclo[25.7.1.17,11.02,26.04,24.06,22.08,21.09,18.010,15.031,35]hexatriaconta-1(34),2,4(24),5,7(36),8(21),9(18),10(15),11,13,16,19,22,25,27,29,31(35),32-octadecaene?
The IUPAC name of 5,23-diphenyl-12,14-di(propan-2-yl)decacyclo[25.7.1.17,11.02,26.04,24.06,22.08,21.09,18.010,15.031,35]hexatriaconta-1(34),2,4(24),5,7(36),8(21),9(18),10(15),11,13,16,19,22,25,27,29,31(35),32-octadecaene (CID 123588268) is 5,23-diphenyl-12,14-di(propan-2-yl)decacyclo[25.7.1.17,11.02,26.04,24.06,22.08,21.09,18.010,15.031,35]hexatriaconta-1(34),2,4(24),5,7(36),8(21),9(18),10(15),11,13,16,19,22,25,27,29,31(35),32-octadecaene.
What is the SMILES notation for 5,23-diphenyl-12,14-di(propan-2-yl)decacyclo[25.7.1.17,11.02,26.04,24.06,22.08,21.09,18.010,15.031,35]hexatriaconta-1(34),2,4(24),5,7(36),8(21),9(18),10(15),11,13,16,19,22,25,27,29,31(35),32-octadecaene?
The canonical SMILES for 5,23-diphenyl-12,14-di(propan-2-yl)decacyclo[25.7.1.17,11.02,26.04,24.06,22.08,21.09,18.010,15.031,35]hexatriaconta-1(34),2,4(24),5,7(36),8(21),9(18),10(15),11,13,16,19,22,25,27,29,31(35),32-octadecaene is CC(C)c1cc(C(C)C)c2cc3c4c(-c5ccccc5)c5cc6c(cc5c(-c5ccccc5)c4c4ccc5ccc1c2c5c43)c1cccc2cccc6c21.
What is the InChIKey of 5,23-diphenyl-12,14-di(propan-2-yl)decacyclo[25.7.1.17,11.02,26.04,24.06,22.08,21.09,18.010,15.031,35]hexatriaconta-1(34),2,4(24),5,7(36),8(21),9(18),10(15),11,13,16,19,22,25,27,29,31(35),32-octadecaene?
The InChIKey is VVSAMJOJOINGNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H38/c1-29(2)39-25-40(30(3)4)43-28-46-52-38(24-22-34-21-23-37(39)51(43)50(34)52)53-48(32-13-7-5-8-14-32)44-26-41-35-19-11-17-31-18-12-20-36(47(31)35)42(41)27-45(44)49(54(46)53)33-15-9-6-10-16-33/h5-30H,1-4H3.
What are the key properties of 5,23-diphenyl-12,14-di(propan-2-yl)decacyclo[25.7.1.17,11.02,26.04,24.06,22.08,21.09,18.010,15.031,35]hexatriaconta-1(34),2,4(24),5,7(36),8(21),9(18),10(15),11,13,16,19,22,25,27,29,31(35),32-octadecaene?
5,23-diphenyl-12,14-di(propan-2-yl)decacyclo[25.7.1.17,11.02,26.04,24.06,22.08,21.09,18.010,15.031,35]hexatriaconta-1(34),2,4(24),5,7(36),8(21),9(18),10(15),11,13,16,19,22,25,27,29,31(35),32-octadecaene has a molecular weight of 686.90 g/mol, XLogP of 15.96, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5,23-diphenyl-12,14-di(propan-2-yl)decacyclo[25.7.1.17,11.02,26.04,24.06,22.08,21.09,18.010,15.031,35]hexatriaconta-1(34),2,4(24),5,7(36),8(21),9(18),10(15),11,13,16,19,22,25,27,29,31(35),32-octadecaene is sourced from PubChem (CID 123588268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).