3,21-bis(2-methylphenyl)-14,28-bis(2-phenylphenyl)nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecaene

C72H46 — CID 58282394

About 3,21-bis(2-methylphenyl)-14,28-bis(2-phenylphenyl)nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecaene

3,21-bis(2-methylphenyl)-14,28-bis(2-phenylphenyl)nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecaene (PubChem CID 58282394) has the molecular formula C72H46 and a molecular weight of 911.16 g/mol. Its IUPAC name is 3,21-bis(2-methylphenyl)-14,28-bis(2-phenylphenyl)nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecaene.

Molecular Properties

• Compound Name: 3,21-bis(2-methylphenyl)-14,28-bis(2-phenylphenyl)nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecaene
• PubChem CID: 58282394
• Molecular Formula: C72H46
• Molecular Weight: 911.16 g/mol
• Exact Mass: 910.36
• IUPAC Name: 3,21-bis(2-methylphenyl)-14,28-bis(2-phenylphenyl)nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecaene
• SMILES: Cc1ccccc1-c1c2c(c(-c3ccccc3-c3ccccc3)c3ccccc13)=c1ccc3c4c(ccc=2c14)=c1c(-c2ccccc2-c2ccccc2)c2cc4ccccc4cc2c(-c2ccccc2C)c1=3
• InChI: InChI=1S/C72H46/c1-43-21-9-13-29-49(43)63-55-35-19-20-36-56(55)65(53-33-17-15-31-51(53)45-23-5-3-6-24-45)71-59-39-38-58-68-60(40-37-57(67(59)68)69(63)71)72-66(54-34-18-16-32-52(54)46-25-7-4-8-26-46)62-42-48-28-12-11-27-47(48)41-61(62)64(70(58)72)50-30-14-10-22-44(50)2/h3-42H,1-2H3
• InChIKey: AARAUTUGPJVDBC-UHFFFAOYSA-N
• XLogP: 18.69
• TPSA: 0.00 Ų
• Rotatable Bonds: 6
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	911.16
LogP ≤ 5	18.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,21-bis(2-methylphenyl)-14,28-bis(2-phenylphenyl)nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecaene?

The IUPAC name of 3,21-bis(2-methylphenyl)-14,28-bis(2-phenylphenyl)nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecaene (CID 58282394) is 3,21-bis(2-methylphenyl)-14,28-bis(2-phenylphenyl)nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecaene.

What is the SMILES notation for 3,21-bis(2-methylphenyl)-14,28-bis(2-phenylphenyl)nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecaene?

The canonical SMILES for 3,21-bis(2-methylphenyl)-14,28-bis(2-phenylphenyl)nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecaene is Cc1ccccc1-c1c2c(c(-c3ccccc3-c3ccccc3)c3ccccc13)=c1ccc3c4c(ccc=2c14)=c1c(-c2ccccc2-c2ccccc2)c2cc4ccccc4cc2c(-c2ccccc2C)c1=3.

What is the InChIKey of 3,21-bis(2-methylphenyl)-14,28-bis(2-phenylphenyl)nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecaene?

The InChIKey is AARAUTUGPJVDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H46/c1-43-21-9-13-29-49(43)63-55-35-19-20-36-56(55)65(53-33-17-15-31-51(53)45-23-5-3-6-24-45)71-59-39-38-58-68-60(40-37-57(67(59)68)69(63)71)72-66(54-34-18-16-32-52(54)46-25-7-4-8-26-46)62-42-48-28-12-11-27-47(48)41-61(62)64(70(58)72)50-30-14-10-22-44(50)2/h3-42H,1-2H3.

What are the key properties of 3,21-bis(2-methylphenyl)-14,28-bis(2-phenylphenyl)nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecaene?

3,21-bis(2-methylphenyl)-14,28-bis(2-phenylphenyl)nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecaene has a molecular weight of 911.16 g/mol, XLogP of 18.69, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 3,21-bis(2-methylphenyl)-14,28-bis(2-phenylphenyl)nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecaene is sourced from PubChem (CID 58282394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).