N-(9,9-dimethyl-6-spiro[adamantane-2,9'-fluorene]-3'-ylfluoren-3-yl)-N-(4-naphthalen-1-ylphenyl)phenanthren-9-amine

C67H53N — CID 156573632

About N-(9,9-dimethyl-6-spiro[adamantane-2,9'-fluorene]-3'-ylfluoren-3-yl)-N-(4-naphthalen-1-ylphenyl)phenanthren-9-amine

N-(9,9-dimethyl-6-spiro[adamantane-2,9'-fluorene]-3'-ylfluoren-3-yl)-N-(4-naphthalen-1-ylphenyl)phenanthren-9-amine (PubChem CID 156573632) has the molecular formula C67H53N and a molecular weight of 872.17 g/mol. Its IUPAC name is N-(9,9-dimethyl-6-spiro[adamantane-2,9'-fluorene]-3'-ylfluoren-3-yl)-N-(4-naphthalen-1-ylphenyl)phenanthren-9-amine.

Molecular Properties

• Compound Name: N-(9,9-dimethyl-6-spiro[adamantane-2,9'-fluorene]-3'-ylfluoren-3-yl)-N-(4-naphthalen-1-ylphenyl)phenanthren-9-amine
• PubChem CID: 156573632
• Molecular Formula: C67H53N
• Molecular Weight: 872.17 g/mol
• Exact Mass: 871.42
• IUPAC Name: N-(9,9-dimethyl-6-spiro[adamantane-2,9'-fluorene]-3'-ylfluoren-3-yl)-N-(4-naphthalen-1-ylphenyl)phenanthren-9-amine
• SMILES: CC1(C)c2ccc(-c3ccc4c(c3)-c3ccccc3C43C4CC5CC(C4)CC3C5)cc2-c2cc(N(c3ccc(-c4cccc5ccccc45)cc3)c3cc4ccccc4c4ccccc34)ccc21
• InChI: InChI=1S/C67H53N/c1-66(2)61-29-24-45(46-25-30-64-58(37-46)56-18-9-10-21-63(56)67(64)48-33-41-32-42(35-48)36-49(67)34-41)38-59(61)60-40-51(28-31-62(60)66)68(65-39-47-13-4-6-16-54(47)55-17-7-8-19-57(55)65)50-26-22-44(23-27-50)53-20-11-14-43-12-3-5-15-52(43)53/h3-31,37-42,48-49H,32-36H2,1-2H3
• InChIKey: PYBFDFSRUJWDPN-UHFFFAOYSA-N
• XLogP: 17.98
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	872.17
LogP ≤ 5	17.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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-dimethyl-6-spiro[adamantane-2,9'-fluorene]-3'-ylfluoren-3-yl)-N-(4-naphthalen-1-ylphenyl)phenanthren-9-amine?

The IUPAC name of N-(9,9-dimethyl-6-spiro[adamantane-2,9'-fluorene]-3'-ylfluoren-3-yl)-N-(4-naphthalen-1-ylphenyl)phenanthren-9-amine (CID 156573632) is N-(9,9-dimethyl-6-spiro[adamantane-2,9'-fluorene]-3'-ylfluoren-3-yl)-N-(4-naphthalen-1-ylphenyl)phenanthren-9-amine.

What is the SMILES notation for N-(9,9-dimethyl-6-spiro[adamantane-2,9'-fluorene]-3'-ylfluoren-3-yl)-N-(4-naphthalen-1-ylphenyl)phenanthren-9-amine?

The canonical SMILES for N-(9,9-dimethyl-6-spiro[adamantane-2,9'-fluorene]-3'-ylfluoren-3-yl)-N-(4-naphthalen-1-ylphenyl)phenanthren-9-amine is CC1(C)c2ccc(-c3ccc4c(c3)-c3ccccc3C43C4CC5CC(C4)CC3C5)cc2-c2cc(N(c3ccc(-c4cccc5ccccc45)cc3)c3cc4ccccc4c4ccccc34)ccc21.

What is the InChIKey of N-(9,9-dimethyl-6-spiro[adamantane-2,9'-fluorene]-3'-ylfluoren-3-yl)-N-(4-naphthalen-1-ylphenyl)phenanthren-9-amine?

The InChIKey is PYBFDFSRUJWDPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H53N/c1-66(2)61-29-24-45(46-25-30-64-58(37-46)56-18-9-10-21-63(56)67(64)48-33-41-32-42(35-48)36-49(67)34-41)38-59(61)60-40-51(28-31-62(60)66)68(65-39-47-13-4-6-16-54(47)55-17-7-8-19-57(55)65)50-26-22-44(23-27-50)53-20-11-14-43-12-3-5-15-52(43)53/h3-31,37-42,48-49H,32-36H2,1-2H3.

What are the key properties of N-(9,9-dimethyl-6-spiro[adamantane-2,9'-fluorene]-3'-ylfluoren-3-yl)-N-(4-naphthalen-1-ylphenyl)phenanthren-9-amine?

N-(9,9-dimethyl-6-spiro[adamantane-2,9'-fluorene]-3'-ylfluoren-3-yl)-N-(4-naphthalen-1-ylphenyl)phenanthren-9-amine has a molecular weight of 872.17 g/mol, XLogP of 17.98, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-(9,9-dimethyl-6-spiro[adamantane-2,9'-fluorene]-3'-ylfluoren-3-yl)-N-(4-naphthalen-1-ylphenyl)phenanthren-9-amine is sourced from PubChem (CID 156573632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).