N-(9,9-dimethylfluoren-2-yl)-N-naphthalen-1-yl-22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-4-amine

C49H33NO — CID 167121292

About N-(9,9-dimethylfluoren-2-yl)-N-naphthalen-1-yl-22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-4-amine

N-(9,9-dimethylfluoren-2-yl)-N-naphthalen-1-yl-22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-4-amine (PubChem CID 167121292) has the molecular formula C49H33NO and a molecular weight of 651.81 g/mol. Its IUPAC name is N-(9,9-dimethylfluoren-2-yl)-N-naphthalen-1-yl-22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-4-amine.

Molecular Properties

• Compound Name: N-(9,9-dimethylfluoren-2-yl)-N-naphthalen-1-yl-22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-4-amine
• PubChem CID: 167121292
• Molecular Formula: C49H33NO
• Molecular Weight: 651.81 g/mol
• Exact Mass: 651.26
• IUPAC Name: N-(9,9-dimethylfluoren-2-yl)-N-naphthalen-1-yl-22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-4-amine
• SMILES: CC1(C)c2ccccc2-c2ccc(N(c3ccc4c5ccccc5c5c(ccc6oc7ccccc7c65)c4c3)c3cccc4ccccc34)cc21
• InChI: InChI=1S/C49H33NO/c1-49(2)42-19-9-7-16-36(42)37-25-23-32(29-43(37)49)50(44-20-11-13-30-12-3-4-14-33(30)44)31-22-24-35-34-15-5-6-17-38(34)47-39(41(35)28-31)26-27-46-48(47)40-18-8-10-21-45(40)51-46/h3-29H,1-2H3
• InChIKey: BFNGCKPLJXVFPP-UHFFFAOYSA-N
• XLogP: 13.97
• TPSA: 16.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.81
LogP ≤ 5	13.97
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 N-(9,9-dimethylfluoren-2-yl)-N-naphthalen-1-yl-22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-4-amine?

The IUPAC name of N-(9,9-dimethylfluoren-2-yl)-N-naphthalen-1-yl-22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-4-amine (CID 167121292) is N-(9,9-dimethylfluoren-2-yl)-N-naphthalen-1-yl-22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-4-amine.

What is the SMILES notation for N-(9,9-dimethylfluoren-2-yl)-N-naphthalen-1-yl-22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-4-amine?

The canonical SMILES for N-(9,9-dimethylfluoren-2-yl)-N-naphthalen-1-yl-22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-4-amine is CC1(C)c2ccccc2-c2ccc(N(c3ccc4c5ccccc5c5c(ccc6oc7ccccc7c65)c4c3)c3cccc4ccccc34)cc21.

What is the InChIKey of N-(9,9-dimethylfluoren-2-yl)-N-naphthalen-1-yl-22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-4-amine?

The InChIKey is BFNGCKPLJXVFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H33NO/c1-49(2)42-19-9-7-16-36(42)37-25-23-32(29-43(37)49)50(44-20-11-13-30-12-3-4-14-33(30)44)31-22-24-35-34-15-5-6-17-38(34)47-39(41(35)28-31)26-27-46-48(47)40-18-8-10-21-45(40)51-46/h3-29H,1-2H3.

What are the key properties of N-(9,9-dimethylfluoren-2-yl)-N-naphthalen-1-yl-22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-4-amine?

N-(9,9-dimethylfluoren-2-yl)-N-naphthalen-1-yl-22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-4-amine has a molecular weight of 651.81 g/mol, XLogP of 13.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-(9,9-dimethylfluoren-2-yl)-N-naphthalen-1-yl-22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-4-amine is sourced from PubChem (CID 167121292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).