3-(3,5-dimethylphenyl)-6-[10-(21-oxaheptacyclo[16.11.0.02,11.03,8.012,17.020,28.022,27]nonacosa-1(18),2(11),3,5,7,9,12,14,16,19,22(27),23,25,28-tetradecaen-24-yl)anthracen-9-yl]-9-phenylcarbazole

C68H43NO — CID 155008204

About 3-(3,5-dimethylphenyl)-6-[10-(21-oxaheptacyclo[16.11.0.02,11.03,8.012,17.020,28.022,27]nonacosa-1(18),2(11),3,5,7,9,12,14,16,19,22(27),23,25,28-tetradecaen-24-yl)anthracen-9-yl]-9-phenylcarbazole

3-(3,5-dimethylphenyl)-6-[10-(21-oxaheptacyclo[16.11.0.02,11.03,8.012,17.020,28.022,27]nonacosa-1(18),2(11),3,5,7,9,12,14,16,19,22(27),23,25,28-tetradecaen-24-yl)anthracen-9-yl]-9-phenylcarbazole (PubChem CID 155008204) has the molecular formula C68H43NO and a molecular weight of 890.10 g/mol. Its IUPAC name is 3-(3,5-dimethylphenyl)-6-[10-(21-oxaheptacyclo[16.11.0.02,11.03,8.012,17.020,28.022,27]nonacosa-1(18),2(11),3,5,7,9,12,14,16,19,22(27),23,25,28-tetradecaen-24-yl)anthracen-9-yl]-9-phenylcarbazole.

Molecular Properties

• Compound Name: 3-(3,5-dimethylphenyl)-6-[10-(21-oxaheptacyclo[16.11.0.02,11.03,8.012,17.020,28.022,27]nonacosa-1(18),2(11),3,5,7,9,12,14,16,19,22(27),23,25,28-tetradecaen-24-yl)anthracen-9-yl]-9-phenylcarbazole
• PubChem CID: 155008204
• Molecular Formula: C68H43NO
• Molecular Weight: 890.10 g/mol
• Exact Mass: 889.33
• IUPAC Name: 3-(3,5-dimethylphenyl)-6-[10-(21-oxaheptacyclo[16.11.0.02,11.03,8.012,17.020,28.022,27]nonacosa-1(18),2(11),3,5,7,9,12,14,16,19,22(27),23,25,28-tetradecaen-24-yl)anthracen-9-yl]-9-phenylcarbazole
• SMILES: Cc1cc(C)cc(-c2ccc3c(c2)c2cc(-c4c5ccccc5c(-c5ccc6c(c5)oc5cc7c8ccccc8c8ccc9ccccc9c8c7cc56)c5ccccc45)ccc2n3-c2ccccc2)c1
• InChI: InChI=1S/C68H43NO/c1-40-32-41(2)34-46(33-40)43-26-30-62-58(35-43)59-36-44(27-31-63(59)69(62)47-15-4-3-5-16-47)66-52-20-10-12-22-54(52)67(55-23-13-11-21-53(55)66)45-25-28-51-60-38-61-57(39-65(60)70-64(51)37-45)50-19-9-8-18-49(50)56-29-24-42-14-6-7-17-48(42)68(56)61/h3-39H,1-2H3
• InChIKey: CLEKSCAQAYSWFP-UHFFFAOYSA-N
• XLogP: 19.22
• TPSA: 18.07 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	890.10
LogP ≤ 5	19.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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-(3,5-dimethylphenyl)-6-[10-(21-oxaheptacyclo[16.11.0.02,11.03,8.012,17.020,28.022,27]nonacosa-1(18),2(11),3,5,7,9,12,14,16,19,22(27),23,25,28-tetradecaen-24-yl)anthracen-9-yl]-9-phenylcarbazole?

The IUPAC name of 3-(3,5-dimethylphenyl)-6-[10-(21-oxaheptacyclo[16.11.0.02,11.03,8.012,17.020,28.022,27]nonacosa-1(18),2(11),3,5,7,9,12,14,16,19,22(27),23,25,28-tetradecaen-24-yl)anthracen-9-yl]-9-phenylcarbazole (CID 155008204) is 3-(3,5-dimethylphenyl)-6-[10-(21-oxaheptacyclo[16.11.0.02,11.03,8.012,17.020,28.022,27]nonacosa-1(18),2(11),3,5,7,9,12,14,16,19,22(27),23,25,28-tetradecaen-24-yl)anthracen-9-yl]-9-phenylcarbazole.

What is the SMILES notation for 3-(3,5-dimethylphenyl)-6-[10-(21-oxaheptacyclo[16.11.0.02,11.03,8.012,17.020,28.022,27]nonacosa-1(18),2(11),3,5,7,9,12,14,16,19,22(27),23,25,28-tetradecaen-24-yl)anthracen-9-yl]-9-phenylcarbazole?

The canonical SMILES for 3-(3,5-dimethylphenyl)-6-[10-(21-oxaheptacyclo[16.11.0.02,11.03,8.012,17.020,28.022,27]nonacosa-1(18),2(11),3,5,7,9,12,14,16,19,22(27),23,25,28-tetradecaen-24-yl)anthracen-9-yl]-9-phenylcarbazole is Cc1cc(C)cc(-c2ccc3c(c2)c2cc(-c4c5ccccc5c(-c5ccc6c(c5)oc5cc7c8ccccc8c8ccc9ccccc9c8c7cc56)c5ccccc45)ccc2n3-c2ccccc2)c1.

What is the InChIKey of 3-(3,5-dimethylphenyl)-6-[10-(21-oxaheptacyclo[16.11.0.02,11.03,8.012,17.020,28.022,27]nonacosa-1(18),2(11),3,5,7,9,12,14,16,19,22(27),23,25,28-tetradecaen-24-yl)anthracen-9-yl]-9-phenylcarbazole?

The InChIKey is CLEKSCAQAYSWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H43NO/c1-40-32-41(2)34-46(33-40)43-26-30-62-58(35-43)59-36-44(27-31-63(59)69(62)47-15-4-3-5-16-47)66-52-20-10-12-22-54(52)67(55-23-13-11-21-53(55)66)45-25-28-51-60-38-61-57(39-65(60)70-64(51)37-45)50-19-9-8-18-49(50)56-29-24-42-14-6-7-17-48(42)68(56)61/h3-39H,1-2H3.

What are the key properties of 3-(3,5-dimethylphenyl)-6-[10-(21-oxaheptacyclo[16.11.0.02,11.03,8.012,17.020,28.022,27]nonacosa-1(18),2(11),3,5,7,9,12,14,16,19,22(27),23,25,28-tetradecaen-24-yl)anthracen-9-yl]-9-phenylcarbazole?

3-(3,5-dimethylphenyl)-6-[10-(21-oxaheptacyclo[16.11.0.02,11.03,8.012,17.020,28.022,27]nonacosa-1(18),2(11),3,5,7,9,12,14,16,19,22(27),23,25,28-tetradecaen-24-yl)anthracen-9-yl]-9-phenylcarbazole has a molecular weight of 890.10 g/mol, XLogP of 19.22, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,5-dimethylphenyl)-6-[10-(21-oxaheptacyclo[16.11.0.02,11.03,8.012,17.020,28.022,27]nonacosa-1(18),2(11),3,5,7,9,12,14,16,19,22(27),23,25,28-tetradecaen-24-yl)anthracen-9-yl]-9-phenylcarbazole is sourced from PubChem (CID 155008204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).