9-phenyl-14-(2-phenylphenyl)undecacyclo[18.16.1.12,15.14,8.122,26.03,13.021,31.033,37.012,40.019,39.030,38]tetraconta-1(36),2,4,6,8,10,12(40),13,15,17,19(39),20(37),21(31),22,24,26(38),27,29,32,34-icosaene

C58H32 — CID 59642416

IUPAC9-phenyl-14-(2-phenylphenyl)undecacyclo[18.16.1.12,15.14,8.122,26.03,13.021,31.033,37.012,40.019,39.030,38]tetraconta-1(36),2,4,6,8,10,12(40),13,15,17,19(39),20(37),21(31),22,24,26(38),27,29,32,34-icosaene
SMILESc1ccc(-c2ccccc2-c2c3cccc4c3c(c3cccc5cc6c7cccc8cccc(c87)c6c4c53)c3c4cccc5c(-c6ccccc6)ccc(c23)c54)cc1
InChIInChI=1S/C58H32/c1-3-14-33(15-4-1)37-21-7-8-22-40(37)52-45-28-13-29-46-53(45)56(58-44-27-12-24-39-38(34-16-5-2-6-17-34)30-31-47(51(39)44)57(52)58)43-26-11-20-36-32-48-41-23-9-18-35-19-10-25-42(49(35)41)54(48)55(46)50(36)43/h1-32H
InChIKeyXWNLUCJZYOKVOG-UHFFFAOYSA-N
MW728.89 g/mol
LogP16.53
Rot. Bonds3

About 9-phenyl-14-(2-phenylphenyl)undecacyclo[18.16.1.12,15.14,8.122,26.03,13.021,31.033,37.012,40.019,39.030,38]tetraconta-1(36),2,4,6,8,10,12(40),13,15,17,19(39),20(37),21(31),22,24,26(38),27,29,32,34-icosaene

9-phenyl-14-(2-phenylphenyl)undecacyclo[18.16.1.12,15.14,8.122,26.03,13.021,31.033,37.012,40.019,39.030,38]tetraconta-1(36),2,4,6,8,10,12(40),13,15,17,19(39),20(37),21(31),22,24,26(38),27,29,32,34-icosaene (PubChem CID 59642416) has the molecular formula C58H32 and a molecular weight of 728.89 g/mol. Its IUPAC name is 9-phenyl-14-(2-phenylphenyl)undecacyclo[18.16.1.12,15.14,8.122,26.03,13.021,31.033,37.012,40.019,39.030,38]tetraconta-1(36),2,4,6,8,10,12(40),13,15,17,19(39),20(37),21(31),22,24,26(38),27,29,32,34-icosaene.

Molecular Properties

Compound Name9-phenyl-14-(2-phenylphenyl)undecacyclo[18.16.1.12,15.14,8.122,26.03,13.021,31.033,37.012,40.019,39.030,38]tetraconta-1(36),2,4,6,8,10,12(40),13,15,17,19(39),20(37),21(31),22,24,26(38),27,29,32,34-icosaene
PubChem CID59642416
Molecular FormulaC58H32
Molecular Weight728.89 g/mol
Exact Mass728.25
IUPAC Name9-phenyl-14-(2-phenylphenyl)undecacyclo[18.16.1.12,15.14,8.122,26.03,13.021,31.033,37.012,40.019,39.030,38]tetraconta-1(36),2,4,6,8,10,12(40),13,15,17,19(39),20(37),21(31),22,24,26(38),27,29,32,34-icosaene
SMILESc1ccc(-c2ccccc2-c2c3cccc4c3c(c3cccc5cc6c7cccc8cccc(c87)c6c4c53)c3c4cccc5c(-c6ccccc6)ccc(c23)c54)cc1
InChIInChI=1S/C58H32/c1-3-14-33(15-4-1)37-21-7-8-22-40(37)52-45-28-13-29-46-53(45)56(58-44-27-12-24-39-38(34-16-5-2-6-17-34)30-31-47(51(39)44)57(52)58)43-26-11-20-36-32-48-41-23-9-18-35-19-10-25-42(49(35)41)54(48)55(46)50(36)43/h1-32H
InChIKeyXWNLUCJZYOKVOG-UHFFFAOYSA-N
XLogP16.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.89
LogP ≤ 516.53
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 9-phenyl-14-(2-phenylphenyl)undecacyclo[18.16.1.12,15.14,8.122,26.03,13.021,31.033,37.012,40.019,39.030,38]tetraconta-1(36),2,4,6,8,10,12(40),13,15,17,19(39),20(37),21(31),22,24,26(38),27,29,32,34-icosaene with MolForge

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Related Compounds

9,32-diphenyl-14-(2-phenylphenyl)undecacyclo[18.16.1.12,15.14,8.122,26.03,13.021,31.033,37.012,40.019,39.030,38]tetraconta-1(37),2,4,6,8,10,12(40),13,15,17,19(39),20,22,24,26(38),27,29,31,33,35-icosaene;7,9,14,16,32-pentakis-phenylundecacyclo[18.16.1.12,15.14,8.122,26.03,13.021,31.033,37.012,40.019,39.030,38]tetraconta-1(37),2,4(40),5,7,9,11,13,15,17,19(39),20,22,24,26(38),27,29,31,33,35-icosaene;14-phenyl-32-(2-phenylphenyl)undecacyclo[18.16.1.12,15.14,8.122,26.03,13.021,31.033,37.012,40.019,39.030,38]tetraconta-1(37),2,4,6,8(40),9,11,13,15,17,19(39),20,22,24,26(38),27,29,31,33,35-icosaene;14-(2-phenylphenyl)undecacyclo[18.16.1.12,15.14,8.122,26.03,13.021,31.033,37.012,40.019,39.030,38]tetraconta-1(36),2,4,6,8(40),9,11,13,15,17,19(39),20(37),21(31),22,24,26(38),27,29,32,34-icosaene;9,14,16,32-tetraphenylundecacyclo[18.16.1.12,15.14,8.122,26.03,13.021,31.033,37.012,40.019,39.030,38]tetraconta-1(37),2,4,6,8,10,12(40),13,15,17,19(39),20,22,24,26(38),27,29,31,33,35-icosaene;7,9,32-triphenyl-14-(2-phenylphenyl)undecacyclo[18.16.1.12,15.14,8.122,26.03,13.021,31.033,37.012,40.019,39.030,38]tetraconta-1(37),2,4(40),5,7,9,11,13,15,17,19(39),20,22,24,26(38),27,29,31,33,35-icosaene
CID 158568579
9,27-diphenyl-14,34-bis(2-phenylphenyl)undecacyclo[18.16.1.12,15.14,8.122,26.03,13.021,31.033,37.012,40.019,39.030,38]tetraconta-1(37),2,4,6,8,10,12(40),13,15,17,19(39),20,22,24,26,28,30(38),31,33,35-icosaene
CID 59342642
3,19-bis(2-phenylphenyl)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(42),2,4(18),5,7,9,11(46),12,14,16,19,21,23,25(45),26(38),27(35),28(44),29,31,33,36,39(43),40-tricosaene
CID 140785297
3-(2-phenylphenyl)perylene
CID 174610298
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
5,16-diphenyloctacyclo[13.12.1.12,6.118,22.011,28.017,27.010,30.026,29]triaconta-1(27),2,4,6,8,10(30),11(28),12,14,16,18,20,22(29),23,25-pentadecaene;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),2,4,6(30),7,9,11(28),12,14,16,18,20,22,24,26(29)-pentadecaene;5-phenyloctacyclo[13.12.1.12,6.118,22.011,28.017,27.010,30.026,29]triaconta-1(28),2,4,6,8,10(30),11,13,15,17(27),18,20,22(29),23,25-pentadecaene;5,16,21,23-tetraphenyloctacyclo[13.12.1.12,6.118,22.011,28.017,27.010,30.026,29]triaconta-1(27),2,4,6,8,10(30),11(28),12,14,16,18,20,22,24,26(29)-pentadecaene;5,14,16-triphenyloctacyclo[13.12.1.12,6.118,22.011,28.017,27.010,30.026,29]triaconta-1(27),2,4,6,8,10(30),11(28),12,14,16,18,20,22(29),23,25-pentadecaene;5,16,21-triphenyloctacyclo[13.12.1.12,6.118,22.011,28.017,27.010,30.026,29]triaconta-1(27),2,4,6,8,10(30),11(28),12,14,16,18(29),19,21,23,25-pentadecaene
CID 157272779
4,9-dimethyl-13-phenylheptacyclo[12.10.1.13,7.02,12.018,25.019,24.011,26]hexacosa-1,3,5,7(26),8,10,12,14,16,18(25),19,21,23-tridecaene;8-phenylheptacyclo[12.10.1.13,7.02,12.018,25.019,24.011,26]hexacosa-1(25),2(12),3,5,7,9,11(26),13,15,17,19,21,23-tridecaene;13-phenylheptacyclo[12.10.1.13,7.02,12.018,25.019,24.011,26]hexacosa-1,3,5,7(26),8,10,12,14,16,18(25),19,21,23-tridecaene;23-phenylheptacyclo[12.10.1.13,7.02,12.018,25.019,24.011,26]hexacosa-1(25),2(12),3,5,7(26),8,10,13,15,17,19(24),20,22-tridecaene
CID 159143720
35-phenyl-28-(2-phenylphenyl)dodecacyclo[24.14.1.14,8.02,24.03,21.05,40.09,18.010,15.027,36.029,34.037,41.019,42]dotetraconta-1(40),2(24),3(21),4,6,8(42),9(18),10,12,14,16,19,22,25,27,29,31,33,35,37(41),38-henicosaene
CID 58927054
6,13-diphenylheptacyclo[12.10.1.13,7.02,12.018,25.019,24.011,26]hexacosa-1,3(26),4,6,8,10,12,14,16,18(25),19,21,23-tridecaene
CID 168812651
6-naphthalen-1-yl-13-phenylheptacyclo[12.10.1.13,7.02,12.018,25.019,24.011,26]hexacosa-1,3(26),4,6,8,10,12,14,16,18(25),19,21,23-tridecaene
CID 123973018
3-(2-phenylphenyl)heptacyclo[13.11.1.12,10.04,9.019,27.020,25.014,28]octacosa-1(26),2,4,6,8,10(28),11,13,15,17,19(27),20,22,24-tetradecaene
CID 59642854
7,9,14,25,27-pentakis-phenyl-32-(2-phenylphenyl)undecacyclo[18.16.1.12,15.14,8.122,26.03,13.021,31.033,37.012,40.019,39.030,38]tetraconta-1(37),2,4(40),5,7,9,11,13,15,17,19(39),20,22(38),23,25,27,29,31,33,35-icosaene
CID 59080775

Frequently Asked Questions

What is the IUPAC name of 9-phenyl-14-(2-phenylphenyl)undecacyclo[18.16.1.12,15.14,8.122,26.03,13.021,31.033,37.012,40.019,39.030,38]tetraconta-1(36),2,4,6,8,10,12(40),13,15,17,19(39),20(37),21(31),22,24,26(38),27,29,32,34-icosaene?
The IUPAC name of 9-phenyl-14-(2-phenylphenyl)undecacyclo[18.16.1.12,15.14,8.122,26.03,13.021,31.033,37.012,40.019,39.030,38]tetraconta-1(36),2,4,6,8,10,12(40),13,15,17,19(39),20(37),21(31),22,24,26(38),27,29,32,34-icosaene (CID 59642416) is 9-phenyl-14-(2-phenylphenyl)undecacyclo[18.16.1.12,15.14,8.122,26.03,13.021,31.033,37.012,40.019,39.030,38]tetraconta-1(36),2,4,6,8,10,12(40),13,15,17,19(39),20(37),21(31),22,24,26(38),27,29,32,34-icosaene.
What is the SMILES notation for 9-phenyl-14-(2-phenylphenyl)undecacyclo[18.16.1.12,15.14,8.122,26.03,13.021,31.033,37.012,40.019,39.030,38]tetraconta-1(36),2,4,6,8,10,12(40),13,15,17,19(39),20(37),21(31),22,24,26(38),27,29,32,34-icosaene?
The canonical SMILES for 9-phenyl-14-(2-phenylphenyl)undecacyclo[18.16.1.12,15.14,8.122,26.03,13.021,31.033,37.012,40.019,39.030,38]tetraconta-1(36),2,4,6,8,10,12(40),13,15,17,19(39),20(37),21(31),22,24,26(38),27,29,32,34-icosaene is c1ccc(-c2ccccc2-c2c3cccc4c3c(c3cccc5cc6c7cccc8cccc(c87)c6c4c53)c3c4cccc5c(-c6ccccc6)ccc(c23)c54)cc1.
What is the InChIKey of 9-phenyl-14-(2-phenylphenyl)undecacyclo[18.16.1.12,15.14,8.122,26.03,13.021,31.033,37.012,40.019,39.030,38]tetraconta-1(36),2,4,6,8,10,12(40),13,15,17,19(39),20(37),21(31),22,24,26(38),27,29,32,34-icosaene?
The InChIKey is XWNLUCJZYOKVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H32/c1-3-14-33(15-4-1)37-21-7-8-22-40(37)52-45-28-13-29-46-53(45)56(58-44-27-12-24-39-38(34-16-5-2-6-17-34)30-31-47(51(39)44)57(52)58)43-26-11-20-36-32-48-41-23-9-18-35-19-10-25-42(49(35)41)54(48)55(46)50(36)43/h1-32H.
What are the key properties of 9-phenyl-14-(2-phenylphenyl)undecacyclo[18.16.1.12,15.14,8.122,26.03,13.021,31.033,37.012,40.019,39.030,38]tetraconta-1(36),2,4,6,8,10,12(40),13,15,17,19(39),20(37),21(31),22,24,26(38),27,29,32,34-icosaene?
9-phenyl-14-(2-phenylphenyl)undecacyclo[18.16.1.12,15.14,8.122,26.03,13.021,31.033,37.012,40.019,39.030,38]tetraconta-1(36),2,4,6,8,10,12(40),13,15,17,19(39),20(37),21(31),22,24,26(38),27,29,32,34-icosaene has a molecular weight of 728.89 g/mol, XLogP of 16.53, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-phenyl-14-(2-phenylphenyl)undecacyclo[18.16.1.12,15.14,8.122,26.03,13.021,31.033,37.012,40.019,39.030,38]tetraconta-1(36),2,4,6,8,10,12(40),13,15,17,19(39),20(37),21(31),22,24,26(38),27,29,32,34-icosaene is sourced from PubChem (CID 59642416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).