3,25-diphenyl-13-propan-2-yldecacyclo[25.7.1.17,11.02,26.04,24.06,22.08,21.09,18.010,15.031,35]hexatriaconta-1(34),2,4,6(22),7(36),8(21),9(18),10,12,14,16,19,23,25,27,29,32-heptadecaene

C51H34 — CID 123593060

IUPAC3,25-diphenyl-13-propan-2-yldecacyclo[25.7.1.17,11.02,26.04,24.06,22.08,21.09,18.010,15.031,35]hexatriaconta-1(34),2,4,6(22),7(36),8(21),9(18),10,12,14,16,19,23,25,27,29,32-heptadecaene
SMILESCC(C)c1cc2ccc3ccc4c5c(cc(c1)c2c35)-c1cc2c(-c3ccccc3)c3c(c(-c5ccccc5)c2cc1-4)C1=CC=CC2C=CC=C3C12
InChIInChI=1S/C51H34/c1-28(2)34-23-33-20-19-32-21-22-36-39-26-42-43(27-40(39)41-25-35(24-34)44(33)48(32)49(36)41)47(31-13-7-4-8-14-31)51-38-18-10-16-29-15-9-17-37(45(29)38)50(51)46(42)30-11-5-3-6-12-30/h3-29,45H,1-2H3
InChIKeyXIKHSPUEGSQZIJ-UHFFFAOYSA-N
MW646.83 g/mol
LogP13.99
Rot. Bonds3

About 3,25-diphenyl-13-propan-2-yldecacyclo[25.7.1.17,11.02,26.04,24.06,22.08,21.09,18.010,15.031,35]hexatriaconta-1(34),2,4,6(22),7(36),8(21),9(18),10,12,14,16,19,23,25,27,29,32-heptadecaene

3,25-diphenyl-13-propan-2-yldecacyclo[25.7.1.17,11.02,26.04,24.06,22.08,21.09,18.010,15.031,35]hexatriaconta-1(34),2,4,6(22),7(36),8(21),9(18),10,12,14,16,19,23,25,27,29,32-heptadecaene (PubChem CID 123593060) has the molecular formula C51H34 and a molecular weight of 646.83 g/mol. Its IUPAC name is 3,25-diphenyl-13-propan-2-yldecacyclo[25.7.1.17,11.02,26.04,24.06,22.08,21.09,18.010,15.031,35]hexatriaconta-1(34),2,4,6(22),7(36),8(21),9(18),10,12,14,16,19,23,25,27,29,32-heptadecaene.

Molecular Properties

Compound Name3,25-diphenyl-13-propan-2-yldecacyclo[25.7.1.17,11.02,26.04,24.06,22.08,21.09,18.010,15.031,35]hexatriaconta-1(34),2,4,6(22),7(36),8(21),9(18),10,12,14,16,19,23,25,27,29,32-heptadecaene
PubChem CID123593060
Molecular FormulaC51H34
Molecular Weight646.83 g/mol
Exact Mass646.27
IUPAC Name3,25-diphenyl-13-propan-2-yldecacyclo[25.7.1.17,11.02,26.04,24.06,22.08,21.09,18.010,15.031,35]hexatriaconta-1(34),2,4,6(22),7(36),8(21),9(18),10,12,14,16,19,23,25,27,29,32-heptadecaene
SMILESCC(C)c1cc2ccc3ccc4c5c(cc(c1)c2c35)-c1cc2c(-c3ccccc3)c3c(c(-c5ccccc5)c2cc1-4)C1=CC=CC2C=CC=C3C12
InChIInChI=1S/C51H34/c1-28(2)34-23-33-20-19-32-21-22-36-39-26-42-43(27-40(39)41-25-35(24-34)44(33)48(32)49(36)41)47(31-13-7-4-8-14-31)51-38-18-10-16-29-15-9-17-37(45(29)38)50(51)46(42)30-11-5-3-6-12-30/h3-29,45H,1-2H3
InChIKeyXIKHSPUEGSQZIJ-UHFFFAOYSA-N
XLogP13.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.83
LogP ≤ 513.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3,25-diphenyl-13-propan-2-yldecacyclo[25.7.1.17,11.02,26.04,24.06,22.08,21.09,18.010,15.031,35]hexatriaconta-1(34),2,4,6(22),7(36),8(21),9(18),10,12,14,16,19,23,25,27,29,32-heptadecaene with MolForge

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Related Compounds

5,23-bis(2-methylphenyl)decacyclo[25.7.1.17,11.02,26.04,24.06,22.08,21.09,18.010,15.031,35]hexatriaconta-1(34),2(26),3,5,7(36),8(21),9(18),10(15),11,13,16,19,22,24,27,29,32-heptadecaene
CID 123521813
3,10,17,24-tetraphenyl-6-(7-propan-2-ylpyren-1-yl)octacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(28),2,4(9),5,7,10,12(29),13,15(30),16,18,20,22,24,26-pentadecaene
CID 58402144
13,29,33-tritert-butyl-3,25-bis(3,5-ditert-butylphenyl)decacyclo[25.7.1.17,11.02,26.04,24.06,22.08,21.09,18.010,15.031,35]hexatriaconta-1(34),2,4,6(22),7(36),8(21),9(18),10,12,14,16,19,23,25,27,29,32-heptadecaene
CID 123703177
12-phenyloctacyclo[24.3.1.02,15.04,13.06,11.016,29.019,28.022,27]triaconta-1(30),2,4,6,8,10,12,14,16(29),17,19(28),20,22(27),23,25-pentadecaene
CID 123802198
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(41),2,4,6(16),7,9,12,14,17,19,21,23,25(45),26(38),27(35),28(44),29(34),30,32,36,39-henicosaene
CID 123563304
14-phenyloctacyclo[24.3.1.02,15.04,13.06,11.016,29.019,28.022,27]triaconta-1(30),2,4,6,8,10,12,14,16(29),17,19(28),20,22(27),23,25-pentadecaene
CID 123540206
5,17-bis(9,9-dimethylfluoren-2-yl)nonacyclo[19.11.1.17,11.02,20.04,18.06,16.023,28.029,33.015,34]tetratriaconta-1(32),2(20),3,5,7,9,12,14,16,18,21(33),22,26,28,30-pentadecaene
CID 91120642
3,26-bis(4-phenylphenyl)undecacyclo[36.3.1.02,27.04,25.06,23.07,16.09,14.017,22.028,41.031,40.034,39]dotetraconta-1(42),2,4(25),5,7,9,11,13,15,17,19,21,23,26,28(41),29,31(40),32,34(39),35,37-henicosaene
CID 123212258
3,6,7,10,17,20,21,24-octakis-phenyloctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26(30),27-pentadecaene
CID 140722746
3,14-diphenyloctacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26(30),27-pentadecaene
CID 123826742
3,26-bis(4-methylphenyl)-10-phenylundecacyclo[36.3.1.02,27.04,25.06,23.07,12.013,22.015,20.028,41.031,40.034,39]dotetraconta-1(42),2,4(25),5,7(12),8,10,13,15,17,19,21,23,26,28(41),29,31(40),32,34(39),35,37-henicosaene
CID 123786724
undecacyclo[36.3.1.02,27.04,25.06,23.07,12.013,22.015,20.028,41.031,40.034,39]dotetraconta-1(42),2,4,6(23),7,9,11,13,15,17,19,21,24,26,28(41),29,31(40),32,34(39),35,37-henicosaene;undecacyclo[36.3.1.02,27.04,25.06,23.07,16.09,14.017,22.028,41.031,40.034,39]dotetraconta-1(42),2,4,6(23),7,9,11,13,15,17,19,21,24,26,28(41),29,31(40),32,34(39),35,37-henicosaene
CID 162016874

Frequently Asked Questions

What is the IUPAC name of 3,25-diphenyl-13-propan-2-yldecacyclo[25.7.1.17,11.02,26.04,24.06,22.08,21.09,18.010,15.031,35]hexatriaconta-1(34),2,4,6(22),7(36),8(21),9(18),10,12,14,16,19,23,25,27,29,32-heptadecaene?
The IUPAC name of 3,25-diphenyl-13-propan-2-yldecacyclo[25.7.1.17,11.02,26.04,24.06,22.08,21.09,18.010,15.031,35]hexatriaconta-1(34),2,4,6(22),7(36),8(21),9(18),10,12,14,16,19,23,25,27,29,32-heptadecaene (CID 123593060) is 3,25-diphenyl-13-propan-2-yldecacyclo[25.7.1.17,11.02,26.04,24.06,22.08,21.09,18.010,15.031,35]hexatriaconta-1(34),2,4,6(22),7(36),8(21),9(18),10,12,14,16,19,23,25,27,29,32-heptadecaene.
What is the SMILES notation for 3,25-diphenyl-13-propan-2-yldecacyclo[25.7.1.17,11.02,26.04,24.06,22.08,21.09,18.010,15.031,35]hexatriaconta-1(34),2,4,6(22),7(36),8(21),9(18),10,12,14,16,19,23,25,27,29,32-heptadecaene?
The canonical SMILES for 3,25-diphenyl-13-propan-2-yldecacyclo[25.7.1.17,11.02,26.04,24.06,22.08,21.09,18.010,15.031,35]hexatriaconta-1(34),2,4,6(22),7(36),8(21),9(18),10,12,14,16,19,23,25,27,29,32-heptadecaene is CC(C)c1cc2ccc3ccc4c5c(cc(c1)c2c35)-c1cc2c(-c3ccccc3)c3c(c(-c5ccccc5)c2cc1-4)C1=CC=CC2C=CC=C3C12.
What is the InChIKey of 3,25-diphenyl-13-propan-2-yldecacyclo[25.7.1.17,11.02,26.04,24.06,22.08,21.09,18.010,15.031,35]hexatriaconta-1(34),2,4,6(22),7(36),8(21),9(18),10,12,14,16,19,23,25,27,29,32-heptadecaene?
The InChIKey is XIKHSPUEGSQZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H34/c1-28(2)34-23-33-20-19-32-21-22-36-39-26-42-43(27-40(39)41-25-35(24-34)44(33)48(32)49(36)41)47(31-13-7-4-8-14-31)51-38-18-10-16-29-15-9-17-37(45(29)38)50(51)46(42)30-11-5-3-6-12-30/h3-29,45H,1-2H3.
What are the key properties of 3,25-diphenyl-13-propan-2-yldecacyclo[25.7.1.17,11.02,26.04,24.06,22.08,21.09,18.010,15.031,35]hexatriaconta-1(34),2,4,6(22),7(36),8(21),9(18),10,12,14,16,19,23,25,27,29,32-heptadecaene?
3,25-diphenyl-13-propan-2-yldecacyclo[25.7.1.17,11.02,26.04,24.06,22.08,21.09,18.010,15.031,35]hexatriaconta-1(34),2,4,6(22),7(36),8(21),9(18),10,12,14,16,19,23,25,27,29,32-heptadecaene has a molecular weight of 646.83 g/mol, XLogP of 13.99, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,25-diphenyl-13-propan-2-yldecacyclo[25.7.1.17,11.02,26.04,24.06,22.08,21.09,18.010,15.031,35]hexatriaconta-1(34),2,4,6(22),7(36),8(21),9(18),10,12,14,16,19,23,25,27,29,32-heptadecaene is sourced from PubChem (CID 123593060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).