18-perylen-3-yl-3,10-diphenylheptacyclo[13.9.2.02,11.04,9.012,25.016,21.022,26]hexacosa-1(25),2,4,6,8,10,12,14,16(21),17,19,22(26),23-tridecaene

C58H32 — CID 145350875

IUPAC18-perylen-3-yl-3,10-diphenylheptacyclo[13.9.2.02,11.04,9.012,25.016,21.022,26]hexacosa-1(25),2,4,6,8,10,12,14,16(21),17,19,22(26),23-tridecaene
SMILESc1ccc(-c2c3c(c(-c4ccccc4)c4ccccc24)-c2ccc4c5c(ccc-3c25)-c2ccc(-c3ccc5c6cccc7cccc(c8cccc3c85)c76)cc2-4)cc1
InChIInChI=1S/C58H32/c1-3-12-34(13-4-1)52-42-18-7-8-19-43(42)53(35-14-5-2-6-15-35)58-49-31-29-47-50-32-36(24-25-38(50)45-28-30-48(57(52)58)56(49)55(45)47)37-26-27-46-41-21-10-17-33-16-9-20-40(51(33)41)44-23-11-22-39(37)54(44)46/h1-32H
InChIKeyYRJULOPKVMPHBZ-UHFFFAOYSA-N
MW728.89 g/mol
LogP16.34
Rot. Bonds3

About 18-perylen-3-yl-3,10-diphenylheptacyclo[13.9.2.02,11.04,9.012,25.016,21.022,26]hexacosa-1(25),2,4,6,8,10,12,14,16(21),17,19,22(26),23-tridecaene

18-perylen-3-yl-3,10-diphenylheptacyclo[13.9.2.02,11.04,9.012,25.016,21.022,26]hexacosa-1(25),2,4,6,8,10,12,14,16(21),17,19,22(26),23-tridecaene (PubChem CID 145350875) has the molecular formula C58H32 and a molecular weight of 728.89 g/mol. Its IUPAC name is 18-perylen-3-yl-3,10-diphenylheptacyclo[13.9.2.02,11.04,9.012,25.016,21.022,26]hexacosa-1(25),2,4,6,8,10,12,14,16(21),17,19,22(26),23-tridecaene.

Molecular Properties

Compound Name18-perylen-3-yl-3,10-diphenylheptacyclo[13.9.2.02,11.04,9.012,25.016,21.022,26]hexacosa-1(25),2,4,6,8,10,12,14,16(21),17,19,22(26),23-tridecaene
PubChem CID145350875
Molecular FormulaC58H32
Molecular Weight728.89 g/mol
Exact Mass728.25
IUPAC Name18-perylen-3-yl-3,10-diphenylheptacyclo[13.9.2.02,11.04,9.012,25.016,21.022,26]hexacosa-1(25),2,4,6,8,10,12,14,16(21),17,19,22(26),23-tridecaene
SMILESc1ccc(-c2c3c(c(-c4ccccc4)c4ccccc24)-c2ccc4c5c(ccc-3c25)-c2ccc(-c3ccc5c6cccc7cccc(c8cccc3c85)c76)cc2-4)cc1
InChIInChI=1S/C58H32/c1-3-12-34(13-4-1)52-42-18-7-8-19-43(42)53(35-14-5-2-6-15-35)58-49-31-29-47-50-32-36(24-25-38(50)45-28-30-48(57(52)58)56(49)55(45)47)37-26-27-46-41-21-10-17-33-16-9-20-40(51(33)41)44-23-11-22-39(37)54(44)46/h1-32H
InChIKeyYRJULOPKVMPHBZ-UHFFFAOYSA-N
XLogP16.34
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 ≤ 516.34
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 18-perylen-3-yl-3,10-diphenylheptacyclo[13.9.2.02,11.04,9.012,25.016,21.022,26]hexacosa-1(25),2,4,6,8,10,12,14,16(21),17,19,22(26),23-tridecaene with MolForge

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Related Compounds

7,12-diphenyl-9-(8-phenylfluoranthen-3-yl)benzo[k]fluoranthene
CID 59326163
4-fluoranthen-8-yl-7,9,12-triphenylbenzo[k]fluoranthene
CID 58390175
19-fluoranthen-8-yl-3,10-diphenylheptacyclo[14.11.1.02,11.04,9.012,28.017,26.020,25]octacosa-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaene
CID 58454238
9-tert-butyl-3-fluoranthen-8-yl-7,12-diphenylbenzo[k]fluoranthene
CID 58390207
7,14,25,37-tetraphenyltridecacyclo[21.18.2.22,5.127,31.03,19.04,16.06,15.08,13.020,42.024,38.026,36.039,43.035,44]hexatetraconta-1(42),2,4,6,8,10,12,14,16,18,20,22,24,26(36),27,29,31(44),32,34,37,39(43),40,45-tricosaene
CID 153474269
3-(1-methylfluoranthen-8-yl)-7,12-diphenylbenzo[k]fluoranthene
CID 58390229
21,28-diphenyldecacyclo[17.13.2.22,5.03,15.04,12.06,11.016,33.020,29.022,27.030,34]hexatriaconta-1(33),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30(34),31,35-octadecaene
CID 20769969
9-fluoranthen-2-yl-3,7,12-triphenylbenzo[k]fluoranthene
CID 59326181
7,12-bis(3,5-ditert-butylphenyl)-3-fluoranthen-8-ylbenzo[k]fluoranthene
CID 58390239
1-[9,10-bis(4-phenylphenyl)anthracen-2-yl]pyrene
CID 59859301
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
7,36-diphenyl-14,25-bis(2-phenylphenyl)dodecacyclo[21.17.2.22,5.03,19.04,16.06,15.08,13.020,41.024,37.026,35.028,33.038,42]tetratetraconta-1(41),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38(42),39,43-docosaene
CID 59642874

Frequently Asked Questions

What is the IUPAC name of 18-perylen-3-yl-3,10-diphenylheptacyclo[13.9.2.02,11.04,9.012,25.016,21.022,26]hexacosa-1(25),2,4,6,8,10,12,14,16(21),17,19,22(26),23-tridecaene?
The IUPAC name of 18-perylen-3-yl-3,10-diphenylheptacyclo[13.9.2.02,11.04,9.012,25.016,21.022,26]hexacosa-1(25),2,4,6,8,10,12,14,16(21),17,19,22(26),23-tridecaene (CID 145350875) is 18-perylen-3-yl-3,10-diphenylheptacyclo[13.9.2.02,11.04,9.012,25.016,21.022,26]hexacosa-1(25),2,4,6,8,10,12,14,16(21),17,19,22(26),23-tridecaene.
What is the SMILES notation for 18-perylen-3-yl-3,10-diphenylheptacyclo[13.9.2.02,11.04,9.012,25.016,21.022,26]hexacosa-1(25),2,4,6,8,10,12,14,16(21),17,19,22(26),23-tridecaene?
The canonical SMILES for 18-perylen-3-yl-3,10-diphenylheptacyclo[13.9.2.02,11.04,9.012,25.016,21.022,26]hexacosa-1(25),2,4,6,8,10,12,14,16(21),17,19,22(26),23-tridecaene is c1ccc(-c2c3c(c(-c4ccccc4)c4ccccc24)-c2ccc4c5c(ccc-3c25)-c2ccc(-c3ccc5c6cccc7cccc(c8cccc3c85)c76)cc2-4)cc1.
What is the InChIKey of 18-perylen-3-yl-3,10-diphenylheptacyclo[13.9.2.02,11.04,9.012,25.016,21.022,26]hexacosa-1(25),2,4,6,8,10,12,14,16(21),17,19,22(26),23-tridecaene?
The InChIKey is YRJULOPKVMPHBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H32/c1-3-12-34(13-4-1)52-42-18-7-8-19-43(42)53(35-14-5-2-6-15-35)58-49-31-29-47-50-32-36(24-25-38(50)45-28-30-48(57(52)58)56(49)55(45)47)37-26-27-46-41-21-10-17-33-16-9-20-40(51(33)41)44-23-11-22-39(37)54(44)46/h1-32H.
What are the key properties of 18-perylen-3-yl-3,10-diphenylheptacyclo[13.9.2.02,11.04,9.012,25.016,21.022,26]hexacosa-1(25),2,4,6,8,10,12,14,16(21),17,19,22(26),23-tridecaene?
18-perylen-3-yl-3,10-diphenylheptacyclo[13.9.2.02,11.04,9.012,25.016,21.022,26]hexacosa-1(25),2,4,6,8,10,12,14,16(21),17,19,22(26),23-tridecaene has a molecular weight of 728.89 g/mol, XLogP of 16.34, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 18-perylen-3-yl-3,10-diphenylheptacyclo[13.9.2.02,11.04,9.012,25.016,21.022,26]hexacosa-1(25),2,4,6,8,10,12,14,16(21),17,19,22(26),23-tridecaene is sourced from PubChem (CID 145350875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).