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

C54H32 — CID 59090336

IUPAC8,13-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
SMILESCc1ccc2c3c(-c4ccccc4)c4c(c(-c5ccccc5)c3c3ccc(C)c5ccc1c2c53)-c1ccc2c3cccc5cccc(c6ccc-4c1c62)c53
InChIInChI=1S/C54H32/c1-29-19-21-40-47-34(29)23-24-35-30(2)20-22-41(48(35)47)52-46(33-13-7-4-8-14-33)54-43-28-26-39-37-18-10-16-31-15-9-17-36(44(31)37)38-25-27-42(50(43)49(38)39)53(54)45(51(40)52)32-11-5-3-6-12-32/h3-28H,1-2H3
InChIKeyMTDFRUUAOOMGRP-UHFFFAOYSA-N
MW680.85 g/mol
LogP15.39
Rot. Bonds2

About 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

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 (PubChem CID 59090336) has the molecular formula C54H32 and a molecular weight of 680.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8,13-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
PubChem CID59090336
Molecular FormulaC54H32
Molecular Weight680.85 g/mol
Exact Mass680.25
IUPAC Name8,13-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
SMILESCc1ccc2c3c(-c4ccccc4)c4c(c(-c5ccccc5)c3c3ccc(C)c5ccc1c2c53)-c1ccc2c3cccc5cccc(c6ccc-4c1c62)c53
InChIInChI=1S/C54H32/c1-29-19-21-40-47-34(29)23-24-35-30(2)20-22-41(48(35)47)52-46(33-13-7-4-8-14-33)54-43-28-26-39-37-18-10-16-31-15-9-17-36(44(31)37)38-25-27-42(50(43)49(38)39)53(54)45(51(40)52)32-11-5-3-6-12-32/h3-28H,1-2H3
InChIKeyMTDFRUUAOOMGRP-UHFFFAOYSA-N
XLogP15.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.85
LogP ≤ 515.39
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 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 with MolForge

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Related Compounds

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CID 153474269
5-methyl-16-(2-phenylphenyl)octacyclo[13.12.1.12,6.118,22.011,28.017,27.010,30.026,29]triaconta-1(27),2(30),3,5,7,9,11(28),12,14,16,18,20,22(29),23,25-pentadecaene
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3,10-bis(2-methyl-6-phenylphenyl)octacyclo[13.12.2.116,20.02,11.04,9.012,28.025,29.024,30]triaconta-1(28),2,4,6,8,10,12,14,16,18,20(30),21,23,25(29),26-pentadecaene
CID 59642678
5-methyl-12,13,14,16,21,23-hexakis-phenyloctacyclo[13.12.1.12,6.118,22.011,28.017,27.010,30.026,29]triaconta-1(27),2(30),3,5,7,9,11(28),12,14,16,18,20,22,24,26(29)-pentadecaene
CID 59080769
5-methyl-30,32-diphenyl-25-(2-phenylphenyl)undecacyclo[22.12.1.12,6.113,17.127,31.011,37.012,22.026,36.010,40.021,39.035,38]tetraconta-1(36),2(40),3,5,7,9,11,13,15,17(39),18,20,22,24(37),25,27,29,31,33,35(38)-icosaene;5-methyl-23,25-diphenylundecacyclo[22.12.1.12,6.113,17.127,31.011,37.012,22.026,36.010,40.021,39.035,38]tetraconta-1(37),2(40),3,5,7,9,11,13,15,17(39),18,20,22,24,26(36),27,29,31(38),32,34-icosaene;5-methyl-30-phenyl-25-(2-phenylphenyl)undecacyclo[22.12.1.12,6.113,17.127,31.011,37.012,22.026,36.010,40.021,39.035,38]tetraconta-1(36),2(40),3,5,7,9,11,13,15,17(39),18,20,22,24(37),25,27(38),28,30,32,34-icosaene;5-methyl-25-(2-phenylphenyl)undecacyclo[22.12.1.12,6.113,17.127,31.011,37.012,22.026,36.010,40.021,39.035,38]tetraconta-1(36),2(40),3,5,7,9,11,13,15,17(39),18,20,22,24(37),25,27,29,31(38),32,34-icosaene;5-methyl-23,25,30,32-tetraphenylundecacyclo[22.12.1.12,6.113,17.127,31.011,37.012,22.026,36.010,40.021,39.035,38]tetraconta-1(36),2(40),3,5,7,9,11,13,15,17(39),18,20,22,24(37),25,27,29,31,33,35(38)-icosaene;5-methyl-23,25,30-triphenylundecacyclo[22.12.1.12,6.113,17.127,31.011,37.012,22.026,36.010,40.021,39.035,38]tetraconta-1(36),2(40),3,5,7,9,11,13,15,17(39),18,20,22,24(37),25,27(38),28,30,32,34-icosaene
CID 159256172
CID 102085627
CID 102085627
6-methyl-21-phenylnonacyclo[15.13.1.12,12.13,7.118,22.027,31.011,34.016,33.026,32]tetratriaconta-1,3(34),4,6,8,10,12(33),13,15,17(31),18,20,22,24,26(32),27,29-heptadecaene
CID 147672921
3,10-bis(2-methylphenyl)octacyclo[13.12.2.116,20.02,11.04,9.012,28.025,29.024,30]triaconta-1(28),2,4,6,8,10,12,14,16,18,20(30),21,23,25(29),26-pentadecaene
CID 59642501
3,15-bis(4-methoxyphenyl)-26,27,29-triphenyldodecacyclo[18.17.2.221,24.15,9.02,16.04,14.017,38.022,34.023,31.025,30.035,39.013,42]dotetraconta-1(38),2,4(14),5,7,9(42),10,12,15,17,19,21(41),22(34),23(31),24(40),25,27,29,32,35(39),36-henicosaene
CID 163861356
10,15-dimethyl-5,20-diphenylundecacyclo[25.12.2.128,32.02,23.04,21.06,19.07,12.013,18.024,40.037,41.036,42]dotetraconta-1(40),2(23),3,5,7(12),8,10,13(18),14,16,19,21,24,26,28,30,32(42),33,35,37(41),38-henicosaene
CID 123686165
5,17-bis(3,5-ditert-butylphenyl)-26,33-diphenylundecacyclo[22.13.2.17,11.02,20.04,18.06,16.021,38.025,34.027,32.035,39.015,40]tetraconta-1(38),2,4(18),5,7,9,11(40),12,14,16,19,21,23,25,27,29,31,33,35(39),36-icosaene
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14-benzyl-5-methyl-12,13,16,21,23-pentakis-phenyloctacyclo[13.12.1.12,6.118,22.011,28.017,27.010,30.026,29]triaconta-1(27),2(30),3,5,7,9,11(28),12,14,16,18,20,22,24,26(29)-pentadecaene
CID 59342646

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc2c3c(-c4ccccc4)c4c(c(-c5ccccc5)c3c3ccc(C)c5ccc1c2c53)-c1ccc2c3cccc5cccc(c6ccc-4c1c62)c53.
What is the InChIKey of 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?
The InChIKey is MTDFRUUAOOMGRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H32/c1-29-19-21-40-47-34(29)23-24-35-30(2)20-22-41(48(35)47)52-46(33-13-7-4-8-14-33)54-43-28-26-39-37-18-10-16-31-15-9-17-36(44(31)37)38-25-27-42(50(43)49(38)39)53(54)45(51(40)52)32-11-5-3-6-12-32/h3-28H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 680.85 g/mol, XLogP of 15.39, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59090336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).