5-[6-(7,7-dimethylbenzo[g]fluoren-9-yl)pyren-1-yl]-2-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl)pyridine

C64H39NO — CID 155009028

About 5-[6-(7,7-dimethylbenzo[g]fluoren-9-yl)pyren-1-yl]-2-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl)pyridine

5-[6-(7,7-dimethylbenzo[g]fluoren-9-yl)pyren-1-yl]-2-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl)pyridine (PubChem CID 155009028) has the molecular formula C64H39NO and a molecular weight of 838.02 g/mol. Its IUPAC name is 5-[6-(7,7-dimethylbenzo[g]fluoren-9-yl)pyren-1-yl]-2-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl)pyridine.

Molecular Properties

• Compound Name: 5-[6-(7,7-dimethylbenzo[g]fluoren-9-yl)pyren-1-yl]-2-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl)pyridine
• PubChem CID: 155009028
• Molecular Formula: C64H39NO
• Molecular Weight: 838.02 g/mol
• Exact Mass: 837.30
• IUPAC Name: 5-[6-(7,7-dimethylbenzo[g]fluoren-9-yl)pyren-1-yl]-2-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl)pyridine
• SMILES: CC1(C)c2cc(-c3ccc4ccc5c(-c6ccc(-c7ccc8c(c7)c7ccccc7c7cc9oc%10ccccc%10c9cc87)nc6)ccc6ccc3c4c65)ccc2-c2c1ccc1ccccc21
• InChI: InChI=1S/C64H39NO/c1-64(2)56-29-21-36-9-3-4-10-44(36)63(56)51-28-19-39(32-57(51)64)42-23-15-37-18-27-50-43(24-16-38-17-26-49(42)61(37)62(38)50)41-22-30-58(65-35-41)40-20-25-47-52(31-40)45-11-5-6-12-46(45)54-34-60-55(33-53(47)54)48-13-7-8-14-59(48)66-60/h3-35H,1-2H3
• InChIKey: JHZWLUYIMBMDJI-UHFFFAOYSA-N
• XLogP: 17.80
• TPSA: 26.03 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	838.02
LogP ≤ 5	17.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[6-(7,7-dimethylbenzo[g]fluoren-9-yl)pyren-1-yl]-2-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl)pyridine?

The IUPAC name of 5-[6-(7,7-dimethylbenzo[g]fluoren-9-yl)pyren-1-yl]-2-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl)pyridine (CID 155009028) is 5-[6-(7,7-dimethylbenzo[g]fluoren-9-yl)pyren-1-yl]-2-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl)pyridine.

What is the SMILES notation for 5-[6-(7,7-dimethylbenzo[g]fluoren-9-yl)pyren-1-yl]-2-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl)pyridine?

The canonical SMILES for 5-[6-(7,7-dimethylbenzo[g]fluoren-9-yl)pyren-1-yl]-2-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl)pyridine is CC1(C)c2cc(-c3ccc4ccc5c(-c6ccc(-c7ccc8c(c7)c7ccccc7c7cc9oc%10ccccc%10c9cc87)nc6)ccc6ccc3c4c65)ccc2-c2c1ccc1ccccc21.

What is the InChIKey of 5-[6-(7,7-dimethylbenzo[g]fluoren-9-yl)pyren-1-yl]-2-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl)pyridine?

The InChIKey is JHZWLUYIMBMDJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H39NO/c1-64(2)56-29-21-36-9-3-4-10-44(36)63(56)51-28-19-39(32-57(51)64)42-23-15-37-18-27-50-43(24-16-38-17-26-49(42)61(37)62(38)50)41-22-30-58(65-35-41)40-20-25-47-52(31-40)45-11-5-6-12-46(45)54-34-60-55(33-53(47)54)48-13-7-8-14-59(48)66-60/h3-35H,1-2H3.

What are the key properties of 5-[6-(7,7-dimethylbenzo[g]fluoren-9-yl)pyren-1-yl]-2-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl)pyridine?

5-[6-(7,7-dimethylbenzo[g]fluoren-9-yl)pyren-1-yl]-2-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl)pyridine has a molecular weight of 838.02 g/mol, XLogP of 17.80, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-(7,7-dimethylbenzo[g]fluoren-9-yl)pyren-1-yl]-2-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl)pyridine is sourced from PubChem (CID 155009028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).