6,6,9,20,20-pentamethylnonacyclo[24.6.2.02,21.03,19.05,17.07,16.010,15.023,33.030,34]tetratriaconta-1(33),2(21),3(19),4,7(16),8,10,12,14,17,22,24,26(34),27,29,31-hexadecaene;4-(10-phenylanthracen-9-yl)benzo[a]anthracene

C77H54 — CID 160898842

About 6,6,9,20,20-pentamethylnonacyclo[24.6.2.02,21.03,19.05,17.07,16.010,15.023,33.030,34]tetratriaconta-1(33),2(21),3(19),4,7(16),8,10,12,14,17,22,24,26(34),27,29,31-hexadecaene;4-(10-phenylanthracen-9-yl)benzo[a]anthracene

6,6,9,20,20-pentamethylnonacyclo[24.6.2.02,21.03,19.05,17.07,16.010,15.023,33.030,34]tetratriaconta-1(33),2(21),3(19),4,7(16),8,10,12,14,17,22,24,26(34),27,29,31-hexadecaene;4-(10-phenylanthracen-9-yl)benzo[a]anthracene (PubChem CID 160898842) has the molecular formula C77H54 and a molecular weight of 979.28 g/mol. Its IUPAC name is 6,6,9,20,20-pentamethylnonacyclo[24.6.2.02,21.03,19.05,17.07,16.010,15.023,33.030,34]tetratriaconta-1(33),2(21),3(19),4,7(16),8,10,12,14,17,22,24,26(34),27,29,31-hexadecaene;4-(10-phenylanthracen-9-yl)benzo[a]anthracene.

Molecular Properties

• Compound Name: 6,6,9,20,20-pentamethylnonacyclo[24.6.2.02,21.03,19.05,17.07,16.010,15.023,33.030,34]tetratriaconta-1(33),2(21),3(19),4,7(16),8,10,12,14,17,22,24,26(34),27,29,31-hexadecaene;4-(10-phenylanthracen-9-yl)benzo[a]anthracene
• PubChem CID: 160898842
• Molecular Formula: C77H54
• Molecular Weight: 979.28 g/mol
• Exact Mass: 978.42
• IUPAC Name: 6,6,9,20,20-pentamethylnonacyclo[24.6.2.02,21.03,19.05,17.07,16.010,15.023,33.030,34]tetratriaconta-1(33),2(21),3(19),4,7(16),8,10,12,14,17,22,24,26(34),27,29,31-hexadecaene;4-(10-phenylanthracen-9-yl)benzo[a]anthracene
• SMILES: Cc1cc2c(c3ccccc13)-c1cc3c(cc1C2(C)C)-c1c(cc2ccc4cccc5ccc1c2c45)C3(C)C.c1ccc(-c2c3ccccc3c(-c3cccc4c3ccc3cc5ccccc5cc34)c3ccccc23)cc1
• InChI: InChI=1S/C39H30.C38H24/c1-21-17-32-36(26-12-7-6-11-25(21)26)28-19-31-29(20-30(28)38(32,2)3)37-27-16-15-23-10-8-9-22-13-14-24(35(27)34(22)23)18-33(37)39(31,4)5;1-2-11-25(12-3-1)37-32-15-6-8-17-34(32)38(35-18-9-7-16-33(35)37)31-20-10-19-29-30(31)22-21-28-23-26-13-4-5-14-27(26)24-36(28)29/h6-20H,1-5H3;1-24H
• InChIKey: SPFRWZHGXZFIFS-UHFFFAOYSA-N
• XLogP: 21.44
• TPSA: 0.00 Ų
• Rotatable Bonds: 2
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	979.28
LogP ≤ 5	21.44
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 6,6,9,20,20-pentamethylnonacyclo[24.6.2.02,21.03,19.05,17.07,16.010,15.023,33.030,34]tetratriaconta-1(33),2(21),3(19),4,7(16),8,10,12,14,17,22,24,26(34),27,29,31-hexadecaene;4-(10-phenylanthracen-9-yl)benzo[a]anthracene?

The IUPAC name of 6,6,9,20,20-pentamethylnonacyclo[24.6.2.02,21.03,19.05,17.07,16.010,15.023,33.030,34]tetratriaconta-1(33),2(21),3(19),4,7(16),8,10,12,14,17,22,24,26(34),27,29,31-hexadecaene;4-(10-phenylanthracen-9-yl)benzo[a]anthracene (CID 160898842) is 6,6,9,20,20-pentamethylnonacyclo[24.6.2.02,21.03,19.05,17.07,16.010,15.023,33.030,34]tetratriaconta-1(33),2(21),3(19),4,7(16),8,10,12,14,17,22,24,26(34),27,29,31-hexadecaene;4-(10-phenylanthracen-9-yl)benzo[a]anthracene.

What is the SMILES notation for 6,6,9,20,20-pentamethylnonacyclo[24.6.2.02,21.03,19.05,17.07,16.010,15.023,33.030,34]tetratriaconta-1(33),2(21),3(19),4,7(16),8,10,12,14,17,22,24,26(34),27,29,31-hexadecaene;4-(10-phenylanthracen-9-yl)benzo[a]anthracene?

The canonical SMILES for 6,6,9,20,20-pentamethylnonacyclo[24.6.2.02,21.03,19.05,17.07,16.010,15.023,33.030,34]tetratriaconta-1(33),2(21),3(19),4,7(16),8,10,12,14,17,22,24,26(34),27,29,31-hexadecaene;4-(10-phenylanthracen-9-yl)benzo[a]anthracene is Cc1cc2c(c3ccccc13)-c1cc3c(cc1C2(C)C)-c1c(cc2ccc4cccc5ccc1c2c45)C3(C)C.c1ccc(-c2c3ccccc3c(-c3cccc4c3ccc3cc5ccccc5cc34)c3ccccc23)cc1.

What is the InChIKey of 6,6,9,20,20-pentamethylnonacyclo[24.6.2.02,21.03,19.05,17.07,16.010,15.023,33.030,34]tetratriaconta-1(33),2(21),3(19),4,7(16),8,10,12,14,17,22,24,26(34),27,29,31-hexadecaene;4-(10-phenylanthracen-9-yl)benzo[a]anthracene?

The InChIKey is SPFRWZHGXZFIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H30.C38H24/c1-21-17-32-36(26-12-7-6-11-25(21)26)28-19-31-29(20-30(28)38(32,2)3)37-27-16-15-23-10-8-9-22-13-14-24(35(27)34(22)23)18-33(37)39(31,4)5;1-2-11-25(12-3-1)37-32-15-6-8-17-34(32)38(35-18-9-7-16-33(35)37)31-20-10-19-29-30(31)22-21-28-23-26-13-4-5-14-27(26)24-36(28)29/h6-20H,1-5H3;1-24H.

What are the key properties of 6,6,9,20,20-pentamethylnonacyclo[24.6.2.02,21.03,19.05,17.07,16.010,15.023,33.030,34]tetratriaconta-1(33),2(21),3(19),4,7(16),8,10,12,14,17,22,24,26(34),27,29,31-hexadecaene;4-(10-phenylanthracen-9-yl)benzo[a]anthracene?

6,6,9,20,20-pentamethylnonacyclo[24.6.2.02,21.03,19.05,17.07,16.010,15.023,33.030,34]tetratriaconta-1(33),2(21),3(19),4,7(16),8,10,12,14,17,22,24,26(34),27,29,31-hexadecaene;4-(10-phenylanthracen-9-yl)benzo[a]anthracene has a molecular weight of 979.28 g/mol, XLogP of 21.44, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 6,6,9,20,20-pentamethylnonacyclo[24.6.2.02,21.03,19.05,17.07,16.010,15.023,33.030,34]tetratriaconta-1(33),2(21),3(19),4,7(16),8,10,12,14,17,22,24,26(34),27,29,31-hexadecaene;4-(10-phenylanthracen-9-yl)benzo[a]anthracene is sourced from PubChem (CID 160898842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).