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

C70H38 — CID 140785297

About 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

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 (PubChem CID 140785297) has the molecular formula C70H38 and a molecular weight of 879.07 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 140785297
• Molecular Formula: C70H38
• Molecular Weight: 879.07 g/mol
• Exact Mass: 878.30
• IUPAC Name: 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
• SMILES: c1ccc(-c2ccccc2-c2c3cc4c(cc3c(-c3ccccc3-c3ccccc3)c3c5ccc6c7ccc8c9c(ccc(c%10ccc(c23)c5c%106)c97)-c2ccccc2-8)c2cccc3cccc4c32)cc1
• InChI: InChI=1S/C70H38/c1-3-15-39(16-4-1)42-21-7-11-25-46(42)66-60-37-58-48-27-13-19-41-20-14-28-49(62(41)48)59(58)38-61(60)67(47-26-12-8-22-43(47)40-17-5-2-6-18-40)70-57-36-34-55-53-32-30-51-45-24-10-9-23-44(45)50-29-31-52(64(53)63(50)51)54-33-35-56(69(66)70)68(57)65(54)55/h1-38H
• InChIKey: KZOSBJUKZYGJDT-UHFFFAOYSA-N
• XLogP: 19.85
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.07
LogP ≤ 5	19.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is c1ccc(-c2ccccc2-c2c3cc4c(cc3c(-c3ccccc3-c3ccccc3)c3c5ccc6c7ccc8c9c(ccc(c%10ccc(c23)c5c%106)c97)-c2ccccc2-8)c2cccc3cccc4c32)cc1.

What is the InChIKey of 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?

The InChIKey is KZOSBJUKZYGJDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H38/c1-3-15-39(16-4-1)42-21-7-11-25-46(42)66-60-37-58-48-27-13-19-41-20-14-28-49(62(41)48)59(58)38-61(60)67(47-26-12-8-22-43(47)40-17-5-2-6-18-40)70-57-36-34-55-53-32-30-51-45-24-10-9-23-44(45)50-29-31-52(64(53)63(50)51)54-33-35-56(69(66)70)68(57)65(54)55/h1-38H.

What are the key properties of 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?

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 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 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 is sourced from PubChem (CID 140785297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).