16,31-diphenyl-7,38-bis(2-phenylphenyl)tridecacyclo[25.17.2.22,5.03,23.04,20.06,19.08,17.010,15.024,45.028,41.030,39.032,37.042,46]octatetraconta-1(44),2(48),3(23),4(20),5(47),6,8,10,12,14,16,18,21,24(45),25,27(46),28,30,32,34,36,38,40,42-tetracosaene

C84H48 — CID 21022521

About 16,31-diphenyl-7,38-bis(2-phenylphenyl)tridecacyclo[25.17.2.22,5.03,23.04,20.06,19.08,17.010,15.024,45.028,41.030,39.032,37.042,46]octatetraconta-1(44),2(48),3(23),4(20),5(47),6,8,10,12,14,16,18,21,24(45),25,27(46),28,30,32,34,36,38,40,42-tetracosaene

16,31-diphenyl-7,38-bis(2-phenylphenyl)tridecacyclo[25.17.2.22,5.03,23.04,20.06,19.08,17.010,15.024,45.028,41.030,39.032,37.042,46]octatetraconta-1(44),2(48),3(23),4(20),5(47),6,8,10,12,14,16,18,21,24(45),25,27(46),28,30,32,34,36,38,40,42-tetracosaene (PubChem CID 21022521) has the molecular formula C84H48 and a molecular weight of 1057.31 g/mol. Its IUPAC name is 16,31-diphenyl-7,38-bis(2-phenylphenyl)tridecacyclo[25.17.2.22,5.03,23.04,20.06,19.08,17.010,15.024,45.028,41.030,39.032,37.042,46]octatetraconta-1(44),2(48),3(23),4(20),5(47),6,8,10,12,14,16,18,21,24(45),25,27(46),28,30,32,34,36,38,40,42-tetracosaene.

Molecular Properties

• Compound Name: 16,31-diphenyl-7,38-bis(2-phenylphenyl)tridecacyclo[25.17.2.22,5.03,23.04,20.06,19.08,17.010,15.024,45.028,41.030,39.032,37.042,46]octatetraconta-1(44),2(48),3(23),4(20),5(47),6,8,10,12,14,16,18,21,24(45),25,27(46),28,30,32,34,36,38,40,42-tetracosaene
• PubChem CID: 21022521
• Molecular Formula: C84H48
• Molecular Weight: 1057.31 g/mol
• Exact Mass: 1056.38
• IUPAC Name: 16,31-diphenyl-7,38-bis(2-phenylphenyl)tridecacyclo[25.17.2.22,5.03,23.04,20.06,19.08,17.010,15.024,45.028,41.030,39.032,37.042,46]octatetraconta-1(44),2(48),3(23),4(20),5(47),6,8,10,12,14,16,18,21,24(45),25,27(46),28,30,32,34,36,38,40,42-tetracosaene
• SMILES: c1ccc(-c2ccccc2-c2c3c(cc4c(-c5ccccc5)c5ccccc5cc24)-c2ccc4c5ccc6c7c(ccc(c8ccc-3c2c48)c75)-c2cc3c(-c4ccccc4-c4ccccc4)c4ccccc4c(-c4ccccc4)c3cc2-6)cc1
• InChI: InChI=1S/C84H48/c1-5-21-49(22-6-1)54-30-15-17-33-57(54)78-60-36-20-19-35-59(60)77(52-27-11-4-12-28-52)73-46-69-65-40-37-61-63-39-42-67-72-48-74-71(45-53-29-13-14-32-56(53)76(74)51-25-9-3-10-26-51)83(58-34-18-16-31-55(58)50-23-7-2-8-24-50)84(72)68-44-43-64(80(63)82(67)68)62-38-41-66(81(65)79(61)62)70(69)47-75(73)78/h1-48H
• InChIKey: KJBGKBQBRMGVDL-UHFFFAOYSA-N
• XLogP: 23.65
• TPSA: 0.00 Ų
• Rotatable Bonds: 6
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1057.31
LogP ≤ 5	23.65
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 16,31-diphenyl-7,38-bis(2-phenylphenyl)tridecacyclo[25.17.2.22,5.03,23.04,20.06,19.08,17.010,15.024,45.028,41.030,39.032,37.042,46]octatetraconta-1(44),2(48),3(23),4(20),5(47),6,8,10,12,14,16,18,21,24(45),25,27(46),28,30,32,34,36,38,40,42-tetracosaene?

The IUPAC name of 16,31-diphenyl-7,38-bis(2-phenylphenyl)tridecacyclo[25.17.2.22,5.03,23.04,20.06,19.08,17.010,15.024,45.028,41.030,39.032,37.042,46]octatetraconta-1(44),2(48),3(23),4(20),5(47),6,8,10,12,14,16,18,21,24(45),25,27(46),28,30,32,34,36,38,40,42-tetracosaene (CID 21022521) is 16,31-diphenyl-7,38-bis(2-phenylphenyl)tridecacyclo[25.17.2.22,5.03,23.04,20.06,19.08,17.010,15.024,45.028,41.030,39.032,37.042,46]octatetraconta-1(44),2(48),3(23),4(20),5(47),6,8,10,12,14,16,18,21,24(45),25,27(46),28,30,32,34,36,38,40,42-tetracosaene.

What is the SMILES notation for 16,31-diphenyl-7,38-bis(2-phenylphenyl)tridecacyclo[25.17.2.22,5.03,23.04,20.06,19.08,17.010,15.024,45.028,41.030,39.032,37.042,46]octatetraconta-1(44),2(48),3(23),4(20),5(47),6,8,10,12,14,16,18,21,24(45),25,27(46),28,30,32,34,36,38,40,42-tetracosaene?

The canonical SMILES for 16,31-diphenyl-7,38-bis(2-phenylphenyl)tridecacyclo[25.17.2.22,5.03,23.04,20.06,19.08,17.010,15.024,45.028,41.030,39.032,37.042,46]octatetraconta-1(44),2(48),3(23),4(20),5(47),6,8,10,12,14,16,18,21,24(45),25,27(46),28,30,32,34,36,38,40,42-tetracosaene is c1ccc(-c2ccccc2-c2c3c(cc4c(-c5ccccc5)c5ccccc5cc24)-c2ccc4c5ccc6c7c(ccc(c8ccc-3c2c48)c75)-c2cc3c(-c4ccccc4-c4ccccc4)c4ccccc4c(-c4ccccc4)c3cc2-6)cc1.

What is the InChIKey of 16,31-diphenyl-7,38-bis(2-phenylphenyl)tridecacyclo[25.17.2.22,5.03,23.04,20.06,19.08,17.010,15.024,45.028,41.030,39.032,37.042,46]octatetraconta-1(44),2(48),3(23),4(20),5(47),6,8,10,12,14,16,18,21,24(45),25,27(46),28,30,32,34,36,38,40,42-tetracosaene?

The InChIKey is KJBGKBQBRMGVDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H48/c1-5-21-49(22-6-1)54-30-15-17-33-57(54)78-60-36-20-19-35-59(60)77(52-27-11-4-12-28-52)73-46-69-65-40-37-61-63-39-42-67-72-48-74-71(45-53-29-13-14-32-56(53)76(74)51-25-9-3-10-26-51)83(58-34-18-16-31-55(58)50-23-7-2-8-24-50)84(72)68-44-43-64(80(63)82(67)68)62-38-41-66(81(65)79(61)62)70(69)47-75(73)78/h1-48H.

What are the key properties of 16,31-diphenyl-7,38-bis(2-phenylphenyl)tridecacyclo[25.17.2.22,5.03,23.04,20.06,19.08,17.010,15.024,45.028,41.030,39.032,37.042,46]octatetraconta-1(44),2(48),3(23),4(20),5(47),6,8,10,12,14,16,18,21,24(45),25,27(46),28,30,32,34,36,38,40,42-tetracosaene?

16,31-diphenyl-7,38-bis(2-phenylphenyl)tridecacyclo[25.17.2.22,5.03,23.04,20.06,19.08,17.010,15.024,45.028,41.030,39.032,37.042,46]octatetraconta-1(44),2(48),3(23),4(20),5(47),6,8,10,12,14,16,18,21,24(45),25,27(46),28,30,32,34,36,38,40,42-tetracosaene has a molecular weight of 1057.31 g/mol, XLogP of 23.65, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 16,31-diphenyl-7,38-bis(2-phenylphenyl)tridecacyclo[25.17.2.22,5.03,23.04,20.06,19.08,17.010,15.024,45.028,41.030,39.032,37.042,46]octatetraconta-1(44),2(48),3(23),4(20),5(47),6,8,10,12,14,16,18,21,24(45),25,27(46),28,30,32,34,36,38,40,42-tetracosaene is sourced from PubChem (CID 21022521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).