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

C70H38 — CID 153474269

IUPAC7,14,25,37-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
SMILESc1ccc(-c2c3c(c(-c4ccccc4)c4ccccc24)-c2ccc4c5ccc6c7c(-c8ccccc8)c8c9cccc%10cccc(c8c(-c8ccccc8)c7c7ccc(c8ccc-3c2c84)c5c76)c%109)cc1
InChIInChI=1S/C70H38/c1-5-17-40(18-6-1)57-44-27-13-14-28-45(44)58(41-19-7-2-8-20-41)66-53-36-32-47-49-34-38-55-64-54(37-33-48(62(49)64)46-31-35-52(65(57)66)63(53)61(46)47)69-59(42-21-9-3-10-22-42)67-50-29-15-25-39-26-16-30-51(56(39)50)68(67)60(70(55)69)43-23-11-4-12-24-43/h1-38H
InChIKeyWSOHBLGPDXJHFS-UHFFFAOYSA-N
MW879.07 g/mol
LogP19.85
Rot. Bonds4

About 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

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 (PubChem CID 153474269) has the molecular formula C70H38 and a molecular weight of 879.07 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7,14,25,37-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
PubChem CID153474269
Molecular FormulaC70H38
Molecular Weight879.07 g/mol
Exact Mass878.30
IUPAC Name7,14,25,37-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
SMILESc1ccc(-c2c3c(c(-c4ccccc4)c4ccccc24)-c2ccc4c5ccc6c7c(-c8ccccc8)c8c9cccc%10cccc(c8c(-c8ccccc8)c7c7ccc(c8ccc-3c2c84)c5c76)c%109)cc1
InChIInChI=1S/C70H38/c1-5-17-40(18-6-1)57-44-27-13-14-28-45(44)58(41-19-7-2-8-20-41)66-53-36-32-47-49-34-38-55-64-54(37-33-48(62(49)64)46-31-35-52(65(57)66)63(53)61(46)47)69-59(42-21-9-3-10-22-42)67-50-29-15-25-39-26-16-30-51(56(39)50)68(67)60(70(55)69)43-23-11-4-12-24-43/h1-38H
InChIKeyWSOHBLGPDXJHFS-UHFFFAOYSA-N
XLogP19.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.07
LogP ≤ 519.85
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 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 with MolForge

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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
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boranuide;8-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-13-phenylheptacyclo[12.10.1.13,7.02,12.018,25.019,24.011,26]hexacosa-1,3,5,7,9,11(26),12,14,16,18(25),19,21,23-tridecaene;7,14,37-triphenyltridecacyclo[21.18.2.22,5.125,32.03,19.04,16.06,15.08,13.020,42.024,38.026,31.039,43.036,44]hexatetraconta-1(41),2(46),3(19),4(16),5(45),6,8,10,12,14,17,20(42),21,23(43),24,26,28,30,32(44),33,35,37,39-tricosaene
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2c3c(c(-c4ccccc4)c4ccccc24)-c2ccc4c5ccc6c7c(-c8ccccc8)c8c9cccc%10cccc(c8c(-c8ccccc8)c7c7ccc(c8ccc-3c2c84)c5c76)c%109)cc1.
What is the InChIKey of 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?
The InChIKey is WSOHBLGPDXJHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H38/c1-5-17-40(18-6-1)57-44-27-13-14-28-45(44)58(41-19-7-2-8-20-41)66-53-36-32-47-49-34-38-55-64-54(37-33-48(62(49)64)46-31-35-52(65(57)66)63(53)61(46)47)69-59(42-21-9-3-10-22-42)67-50-29-15-25-39-26-16-30-51(56(39)50)68(67)60(70(55)69)43-23-11-4-12-24-43/h1-38H.
What are the key properties of 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?
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 has a molecular weight of 879.07 g/mol, XLogP of 19.85, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 153474269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).