21-(7-benzo[c]phenanthren-6-yl-9,9-dimethylfluoren-2-yl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene

C55H36 — CID 58569413

About 21-(7-benzo[c]phenanthren-6-yl-9,9-dimethylfluoren-2-yl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene

21-(7-benzo[c]phenanthren-6-yl-9,9-dimethylfluoren-2-yl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene (PubChem CID 58569413) has the molecular formula C55H36 and a molecular weight of 696.89 g/mol. Its IUPAC name is 21-(7-benzo[c]phenanthren-6-yl-9,9-dimethylfluoren-2-yl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene.

Molecular Properties

• Compound Name: 21-(7-benzo[c]phenanthren-6-yl-9,9-dimethylfluoren-2-yl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
• PubChem CID: 58569413
• Molecular Formula: C55H36
• Molecular Weight: 696.89 g/mol
• Exact Mass: 696.28
• IUPAC Name: 21-(7-benzo[c]phenanthren-6-yl-9,9-dimethylfluoren-2-yl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
• SMILES: CC1(C)c2cc(-c3cc4c5ccccc5c5ccccc5c4c4ccccc34)ccc2-c2ccc(-c3cc4ccccc4c4c3ccc3ccccc34)cc21
• InChI: InChI=1S/C55H36/c1-55(2)51-30-35(48-29-34-14-4-6-16-38(34)53-37-15-5-3-13-33(37)23-28-47(48)53)24-26-43(51)44-27-25-36(31-52(44)55)49-32-50-41-19-8-7-17-39(41)40-18-9-11-21-45(40)54(50)46-22-12-10-20-42(46)49/h3-32H,1-2H3
• InChIKey: ZRGAKTQPLFOZBV-UHFFFAOYSA-N
• XLogP: 15.40
• TPSA: 0.00 Ų
• Rotatable Bonds: 2
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.89
LogP ≤ 5	15.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 21-(7-benzo[c]phenanthren-6-yl-9,9-dimethylfluoren-2-yl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?

The IUPAC name of 21-(7-benzo[c]phenanthren-6-yl-9,9-dimethylfluoren-2-yl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene (CID 58569413) is 21-(7-benzo[c]phenanthren-6-yl-9,9-dimethylfluoren-2-yl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene.

What is the SMILES notation for 21-(7-benzo[c]phenanthren-6-yl-9,9-dimethylfluoren-2-yl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?

The canonical SMILES for 21-(7-benzo[c]phenanthren-6-yl-9,9-dimethylfluoren-2-yl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene is CC1(C)c2cc(-c3cc4c5ccccc5c5ccccc5c4c4ccccc34)ccc2-c2ccc(-c3cc4ccccc4c4c3ccc3ccccc34)cc21.

What is the InChIKey of 21-(7-benzo[c]phenanthren-6-yl-9,9-dimethylfluoren-2-yl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?

The InChIKey is ZRGAKTQPLFOZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H36/c1-55(2)51-30-35(48-29-34-14-4-6-16-38(34)53-37-15-5-3-13-33(37)23-28-47(48)53)24-26-43(51)44-27-25-36(31-52(44)55)49-32-50-41-19-8-7-17-39(41)40-18-9-11-21-45(40)54(50)46-22-12-10-20-42(46)49/h3-32H,1-2H3.

What are the key properties of 21-(7-benzo[c]phenanthren-6-yl-9,9-dimethylfluoren-2-yl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?

21-(7-benzo[c]phenanthren-6-yl-9,9-dimethylfluoren-2-yl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene has a molecular weight of 696.89 g/mol, XLogP of 15.40, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 21-(7-benzo[c]phenanthren-6-yl-9,9-dimethylfluoren-2-yl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene is sourced from PubChem (CID 58569413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).