7-[4-(9,9-dimethyl-7-phenanthren-9-ylfluoren-2-yl)naphthalen-1-yl]pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene

C61H40 — CID 58569114

About 7-[4-(9,9-dimethyl-7-phenanthren-9-ylfluoren-2-yl)naphthalen-1-yl]pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene

7-[4-(9,9-dimethyl-7-phenanthren-9-ylfluoren-2-yl)naphthalen-1-yl]pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene (PubChem CID 58569114) has the molecular formula C61H40 and a molecular weight of 772.99 g/mol. Its IUPAC name is 7-[4-(9,9-dimethyl-7-phenanthren-9-ylfluoren-2-yl)naphthalen-1-yl]pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene.

Molecular Properties

• Compound Name: 7-[4-(9,9-dimethyl-7-phenanthren-9-ylfluoren-2-yl)naphthalen-1-yl]pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene
• PubChem CID: 58569114
• Molecular Formula: C61H40
• Molecular Weight: 772.99 g/mol
• Exact Mass: 772.31
• IUPAC Name: 7-[4-(9,9-dimethyl-7-phenanthren-9-ylfluoren-2-yl)naphthalen-1-yl]pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene
• SMILES: CC1(C)c2cc(-c3ccc(-c4cccc5c4ccc4ccc6ccc7ccccc7c6c45)c4ccccc34)ccc2-c2ccc(-c3cc4ccccc4c4ccccc34)cc21
• InChI: InChI=1S/C61H40/c1-61(2)57-35-41(27-30-53(57)54-31-28-42(36-58(54)61)56-34-40-13-4-5-14-43(40)46-16-8-10-19-50(46)56)44-32-33-51(48-18-9-7-17-47(44)48)49-20-11-21-55-52(49)29-26-39-25-24-38-23-22-37-12-3-6-15-45(37)59(38)60(39)55/h3-36H,1-2H3
• InChIKey: NRZBIVAFYAKJQE-UHFFFAOYSA-N
• XLogP: 17.07
• TPSA: 0.00 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.99
LogP ≤ 5	17.07
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 7-[4-(9,9-dimethyl-7-phenanthren-9-ylfluoren-2-yl)naphthalen-1-yl]pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene?

The IUPAC name of 7-[4-(9,9-dimethyl-7-phenanthren-9-ylfluoren-2-yl)naphthalen-1-yl]pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene (CID 58569114) is 7-[4-(9,9-dimethyl-7-phenanthren-9-ylfluoren-2-yl)naphthalen-1-yl]pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene.

What is the SMILES notation for 7-[4-(9,9-dimethyl-7-phenanthren-9-ylfluoren-2-yl)naphthalen-1-yl]pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene?

The canonical SMILES for 7-[4-(9,9-dimethyl-7-phenanthren-9-ylfluoren-2-yl)naphthalen-1-yl]pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene is CC1(C)c2cc(-c3ccc(-c4cccc5c4ccc4ccc6ccc7ccccc7c6c45)c4ccccc34)ccc2-c2ccc(-c3cc4ccccc4c4ccccc34)cc21.

What is the InChIKey of 7-[4-(9,9-dimethyl-7-phenanthren-9-ylfluoren-2-yl)naphthalen-1-yl]pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene?

The InChIKey is NRZBIVAFYAKJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H40/c1-61(2)57-35-41(27-30-53(57)54-31-28-42(36-58(54)61)56-34-40-13-4-5-14-43(40)46-16-8-10-19-50(46)56)44-32-33-51(48-18-9-7-17-47(44)48)49-20-11-21-55-52(49)29-26-39-25-24-38-23-22-37-12-3-6-15-45(37)59(38)60(39)55/h3-36H,1-2H3.

What are the key properties of 7-[4-(9,9-dimethyl-7-phenanthren-9-ylfluoren-2-yl)naphthalen-1-yl]pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene?

7-[4-(9,9-dimethyl-7-phenanthren-9-ylfluoren-2-yl)naphthalen-1-yl]pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene has a molecular weight of 772.99 g/mol, XLogP of 17.07, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-(9,9-dimethyl-7-phenanthren-9-ylfluoren-2-yl)naphthalen-1-yl]pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene is sourced from PubChem (CID 58569114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).