9,31-diphenyl-16,38-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),2,4,6,8,10,12,14,16,18,20,22,24(45),25,27(46),28,30,32,34,36,38,40,42,47-tetracosaene

C84H48 — CID 58820779

About 9,31-diphenyl-16,38-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),2,4,6,8,10,12,14,16,18,20,22,24(45),25,27(46),28,30,32,34,36,38,40,42,47-tetracosaene

9,31-diphenyl-16,38-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),2,4,6,8,10,12,14,16,18,20,22,24(45),25,27(46),28,30,32,34,36,38,40,42,47-tetracosaene (PubChem CID 58820779) has the molecular formula C84H48 and a molecular weight of 1057.31 g/mol. Its IUPAC name is 9,31-diphenyl-16,38-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),2,4,6,8,10,12,14,16,18,20,22,24(45),25,27(46),28,30,32,34,36,38,40,42,47-tetracosaene.

Molecular Properties

• Compound Name: 9,31-diphenyl-16,38-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),2,4,6,8,10,12,14,16,18,20,22,24(45),25,27(46),28,30,32,34,36,38,40,42,47-tetracosaene
• PubChem CID: 58820779
• Molecular Formula: C84H48
• Molecular Weight: 1057.31 g/mol
• Exact Mass: 1056.38
• IUPAC Name: 9,31-diphenyl-16,38-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),2,4,6,8,10,12,14,16,18,20,22,24(45),25,27(46),28,30,32,34,36,38,40,42,47-tetracosaene
• SMILES: c1ccc(-c2ccccc2-c2c3ccccc3c(-c3ccccc3)c3cc4c(cc23)-c2ccc3c5ccc6c7c(ccc(c8ccc-4c2c83)c75)-c2cc3c(-c4ccccc4-c4ccccc4)c4ccccc4c(-c4ccccc4)c3cc2-6)cc1
• InChI: InChI=1S/C84H48/c1-5-21-49(22-6-1)53-29-13-15-31-55(53)79-59-35-19-17-33-57(59)77(51-25-9-3-10-26-51)73-45-69-65-41-37-61-64-40-44-68-72-48-76-74(46-70(72)66-42-38-62(82(64)84(66)68)63-39-43-67(83(65)81(61)63)71(69)47-75(73)79)78(52-27-11-4-12-28-52)58-34-18-20-36-60(58)80(76)56-32-16-14-30-54(56)50-23-7-2-8-24-50/h1-48H
• InChIKey: DMTRQVUYHOCLDJ-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 9,31-diphenyl-16,38-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),2,4,6,8,10,12,14,16,18,20,22,24(45),25,27(46),28,30,32,34,36,38,40,42,47-tetracosaene?

The IUPAC name of 9,31-diphenyl-16,38-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),2,4,6,8,10,12,14,16,18,20,22,24(45),25,27(46),28,30,32,34,36,38,40,42,47-tetracosaene (CID 58820779) is 9,31-diphenyl-16,38-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),2,4,6,8,10,12,14,16,18,20,22,24(45),25,27(46),28,30,32,34,36,38,40,42,47-tetracosaene.

What is the SMILES notation for 9,31-diphenyl-16,38-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),2,4,6,8,10,12,14,16,18,20,22,24(45),25,27(46),28,30,32,34,36,38,40,42,47-tetracosaene?

The canonical SMILES for 9,31-diphenyl-16,38-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),2,4,6,8,10,12,14,16,18,20,22,24(45),25,27(46),28,30,32,34,36,38,40,42,47-tetracosaene is c1ccc(-c2ccccc2-c2c3ccccc3c(-c3ccccc3)c3cc4c(cc23)-c2ccc3c5ccc6c7c(ccc(c8ccc-4c2c83)c75)-c2cc3c(-c4ccccc4-c4ccccc4)c4ccccc4c(-c4ccccc4)c3cc2-6)cc1.

What is the InChIKey of 9,31-diphenyl-16,38-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),2,4,6,8,10,12,14,16,18,20,22,24(45),25,27(46),28,30,32,34,36,38,40,42,47-tetracosaene?

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

What are the key properties of 9,31-diphenyl-16,38-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),2,4,6,8,10,12,14,16,18,20,22,24(45),25,27(46),28,30,32,34,36,38,40,42,47-tetracosaene?

9,31-diphenyl-16,38-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),2,4,6,8,10,12,14,16,18,20,22,24(45),25,27(46),28,30,32,34,36,38,40,42,47-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 9,31-diphenyl-16,38-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),2,4,6,8,10,12,14,16,18,20,22,24(45),25,27(46),28,30,32,34,36,38,40,42,47-tetracosaene is sourced from PubChem (CID 58820779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).