N-(9,9-dimethylfluoren-3-yl)-N-spiro[cyclohexane-1,9'-fluorene]-3'-ylspiro[adamantane-2,9'-fluorene]-3'-amine

C55H51N — CID 168722678

About N-(9,9-dimethylfluoren-3-yl)-N-spiro[cyclohexane-1,9'-fluorene]-3'-ylspiro[adamantane-2,9'-fluorene]-3'-amine

N-(9,9-dimethylfluoren-3-yl)-N-spiro[cyclohexane-1,9'-fluorene]-3'-ylspiro[adamantane-2,9'-fluorene]-3'-amine (PubChem CID 168722678) has the molecular formula C55H51N and a molecular weight of 726.02 g/mol. Its IUPAC name is N-(9,9-dimethylfluoren-3-yl)-N-spiro[cyclohexane-1,9'-fluorene]-3'-ylspiro[adamantane-2,9'-fluorene]-3'-amine.

Molecular Properties

• Compound Name: N-(9,9-dimethylfluoren-3-yl)-N-spiro[cyclohexane-1,9'-fluorene]-3'-ylspiro[adamantane-2,9'-fluorene]-3'-amine
• PubChem CID: 168722678
• Molecular Formula: C55H51N
• Molecular Weight: 726.02 g/mol
• Exact Mass: 725.40
• IUPAC Name: N-(9,9-dimethylfluoren-3-yl)-N-spiro[cyclohexane-1,9'-fluorene]-3'-ylspiro[adamantane-2,9'-fluorene]-3'-amine
• SMILES: CC1(C)c2ccccc2-c2cc(N(c3ccc4c(c3)-c3ccccc3C43CCCCC3)c3ccc4c(c3)-c3ccccc3C43C4CC5CC(C4)CC3C5)ccc21
• InChI: InChI=1S/C55H51N/c1-53(2)47-15-7-4-12-41(47)44-31-38(18-21-48(44)53)56(39-19-22-50-45(32-39)42-13-5-8-16-49(42)54(50)24-10-3-11-25-54)40-20-23-52-46(33-40)43-14-6-9-17-51(43)55(52)36-27-34-26-35(29-36)30-37(55)28-34/h4-9,12-23,31-37H,3,10-11,24-30H2,1-2H3
• InChIKey: HTBPTSOLHHSGHB-UHFFFAOYSA-N
• XLogP: 14.42
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.02
LogP ≤ 5	14.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of N-(9,9-dimethylfluoren-3-yl)-N-spiro[cyclohexane-1,9'-fluorene]-3'-ylspiro[adamantane-2,9'-fluorene]-3'-amine?

The IUPAC name of N-(9,9-dimethylfluoren-3-yl)-N-spiro[cyclohexane-1,9'-fluorene]-3'-ylspiro[adamantane-2,9'-fluorene]-3'-amine (CID 168722678) is N-(9,9-dimethylfluoren-3-yl)-N-spiro[cyclohexane-1,9'-fluorene]-3'-ylspiro[adamantane-2,9'-fluorene]-3'-amine.

What is the SMILES notation for N-(9,9-dimethylfluoren-3-yl)-N-spiro[cyclohexane-1,9'-fluorene]-3'-ylspiro[adamantane-2,9'-fluorene]-3'-amine?

The canonical SMILES for N-(9,9-dimethylfluoren-3-yl)-N-spiro[cyclohexane-1,9'-fluorene]-3'-ylspiro[adamantane-2,9'-fluorene]-3'-amine is CC1(C)c2ccccc2-c2cc(N(c3ccc4c(c3)-c3ccccc3C43CCCCC3)c3ccc4c(c3)-c3ccccc3C43C4CC5CC(C4)CC3C5)ccc21.

What is the InChIKey of N-(9,9-dimethylfluoren-3-yl)-N-spiro[cyclohexane-1,9'-fluorene]-3'-ylspiro[adamantane-2,9'-fluorene]-3'-amine?

The InChIKey is HTBPTSOLHHSGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H51N/c1-53(2)47-15-7-4-12-41(47)44-31-38(18-21-48(44)53)56(39-19-22-50-45(32-39)42-13-5-8-16-49(42)54(50)24-10-3-11-25-54)40-20-23-52-46(33-40)43-14-6-9-17-51(43)55(52)36-27-34-26-35(29-36)30-37(55)28-34/h4-9,12-23,31-37H,3,10-11,24-30H2,1-2H3.

What are the key properties of N-(9,9-dimethylfluoren-3-yl)-N-spiro[cyclohexane-1,9'-fluorene]-3'-ylspiro[adamantane-2,9'-fluorene]-3'-amine?

N-(9,9-dimethylfluoren-3-yl)-N-spiro[cyclohexane-1,9'-fluorene]-3'-ylspiro[adamantane-2,9'-fluorene]-3'-amine has a molecular weight of 726.02 g/mol, XLogP of 14.42, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-(9,9-dimethylfluoren-3-yl)-N-spiro[cyclohexane-1,9'-fluorene]-3'-ylspiro[adamantane-2,9'-fluorene]-3'-amine is sourced from PubChem (CID 168722678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).