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

C62H38 — CID 123786724

IUPAC3,26-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
SMILESCc1ccc(-c2c3c(c(-c4ccc(C)cc4)c4cc5c6cc7ccccc7cc6c6cc(-c7ccccc7)ccc6c5cc24)-c2ccc4ccc5cccc6cc-3c2c4c56)cc1
InChIInChI=1S/C62H38/c1-35-15-19-39(20-16-35)57-54-34-52-50-30-43-12-7-6-11-42(43)29-49(50)48-31-44(37-9-4-3-5-10-37)26-27-46(48)51(52)33-53(54)58(40-21-17-36(2)18-22-40)62-55-32-45-14-8-13-38-23-24-41-25-28-47(61(57)62)60(55)59(41)56(38)45/h3-34H,1-2H3
InChIKeyWHZRFANFIOTVHT-UHFFFAOYSA-N
MW782.99 g/mol
LogP17.62
Rot. Bonds3

About 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

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 (PubChem CID 123786724) has the molecular formula C62H38 and a molecular weight of 782.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,26-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
PubChem CID123786724
Molecular FormulaC62H38
Molecular Weight782.99 g/mol
Exact Mass782.30
IUPAC Name3,26-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
SMILESCc1ccc(-c2c3c(c(-c4ccc(C)cc4)c4cc5c6cc7ccccc7cc6c6cc(-c7ccccc7)ccc6c5cc24)-c2ccc4ccc5cccc6cc-3c2c4c56)cc1
InChIInChI=1S/C62H38/c1-35-15-19-39(20-16-35)57-54-34-52-50-30-43-12-7-6-11-42(43)29-49(50)48-31-44(37-9-4-3-5-10-37)26-27-46(48)51(52)33-53(54)58(40-21-17-36(2)18-22-40)62-55-32-45-14-8-13-38-23-24-41-25-28-47(61(57)62)60(55)59(41)56(38)45/h3-34H,1-2H3
InChIKeyWHZRFANFIOTVHT-UHFFFAOYSA-N
XLogP17.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.99
LogP ≤ 517.62
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 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 with MolForge

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Related Compounds

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
3,6,10,17,20,24-hexakis-phenyloctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,10,12,14,16,18(23),19,21,24,26(30),27-pentadecaene
CID 140722752
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
7,10,14,25,28,32-hexakis-phenylundecacyclo[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(40),3(19),4(16),5(39),6,8(13),9,11,14,17,20,22,24,26(31),27,29,32,34(38),35-icosaene;7,10,14,25,29,32-hexakis-phenylundecacyclo[21.13.2.22,5.03,19.04,16.06,15.08,13.020,37.024,33.026,31.034,38]tetraconta-1(36),2(40),3(19),4(16),5(39),6,8(13),9,11,14,17,20(37),21,23(38),24,26(31),27,29,32,34-icosaene;7,14,25,32-tetranaphthalen-2-yl-10,11,28,29-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 160833815
24-(4-tert-butyl-2,6-dimethylphenyl)-9-(3,5-diphenylphenyl)-3,14-diphenyloctacyclo[24.3.1.02,15.04,13.06,11.016,29.019,28.022,27]triaconta-1(30),2,4(13),5,7,9,11,14,16(29),17,19(28),20,22,24,26-pentadecaene;24-(3,5-ditert-butylphenyl)-3,14-diphenyloctacyclo[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),20,22,24,26-pentadecaene;3,14-diphenyl-24-(2-phenylphenyl)octacyclo[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),20,22,24,26-pentadecaene
CID 160900887
5-naphthalen-2-yl-6,10-diphenyl-8,13-bis(4-phenylphenyl)benzo[a]tetracene
CID 123794949
9-[4-(9,10-diphenylanthracen-2-yl)phenyl]-7,12-diphenylbenzo[k]fluoranthene
CID 58535154
5-(7,12-diphenylbenzo[k]fluoranthen-9-yl)-7,12-diphenylbenzo[k]fluoranthene
CID 58435252
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
3,7,14,21,28,32,39,46-octakis(4-methylphenyl)pentadecacyclo[35.13.2.29,12.02,33.04,31.06,29.08,27.010,26.011,23.013,22.015,20.034,51.038,47.040,45.048,52]tetrapentaconta-1(51),2,4,6(29),7,9,11,13,15,17,19,21,23,25,27,30,32,34,36,38,40,42,44,46,48(52),49,53-heptacosaene
CID 140722712
benzene;7,25-diphenyl-14,32-bis(2-phenylphenyl)undecacyclo[21.13.2.22,5.03,19.04,16.06,15.08,13.020,37.024,33.026,31.034,38]tetraconta-1(36),2,4,6,8,10,12,14,16,18,20(37),21,23(38),24,26,28,30,32,34,39-icosaene;7,32-diphenyl-14,25-bis(2-phenylphenyl)undecacyclo[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;7,10,14,25,29,32-hexakis-phenylundecacyclo[21.13.2.22,5.03,19.04,16.06,15.08,13.020,37.024,33.026,31.034,38]tetraconta-1(36),2(40),3(19),4(16),5(39),6,8(13),9,11,14,17,20(37),21,23(38),24,26(31),27,29,32,34-icosaene;7,14,25,32-tetranaphthalen-2-ylundecacyclo[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 161194758
9,10-dinaphthalen-1-yl-2-naphthalen-2-ylanthracene;2-naphthalen-2-yl-9,10-diphenylanthracene;2-(3-naphthalen-1-yl-10-pyren-1-ylanthracen-9-yl)triphenylene;2,9,10-trinaphthalen-2-ylanthracene
CID 159027158

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(-c2c3c(c(-c4ccc(C)cc4)c4cc5c6cc7ccccc7cc6c6cc(-c7ccccc7)ccc6c5cc24)-c2ccc4ccc5cccc6cc-3c2c4c56)cc1.
What is the InChIKey of 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?
The InChIKey is WHZRFANFIOTVHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H38/c1-35-15-19-39(20-16-35)57-54-34-52-50-30-43-12-7-6-11-42(43)29-49(50)48-31-44(37-9-4-3-5-10-37)26-27-46(48)51(52)33-53(54)58(40-21-17-36(2)18-22-40)62-55-32-45-14-8-13-38-23-24-41-25-28-47(61(57)62)60(55)59(41)56(38)45/h3-34H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 782.99 g/mol, XLogP of 17.62, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123786724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).