N-[9,9-bis(3-tert-butylphenyl)fluoren-2-yl]-N-[3-(9,9-dimethylfluoren-1-yl)phenyl]spiro[adamantane-2,9'-fluorene]-2'-amine

C76H71N — CID 170216687

About N-[9,9-bis(3-tert-butylphenyl)fluoren-2-yl]-N-[3-(9,9-dimethylfluoren-1-yl)phenyl]spiro[adamantane-2,9'-fluorene]-2'-amine

N-[9,9-bis(3-tert-butylphenyl)fluoren-2-yl]-N-[3-(9,9-dimethylfluoren-1-yl)phenyl]spiro[adamantane-2,9'-fluorene]-2'-amine (PubChem CID 170216687) has the molecular formula C76H71N and a molecular weight of 998.41 g/mol. Its IUPAC name is N-[9,9-bis(3-tert-butylphenyl)fluoren-2-yl]-N-[3-(9,9-dimethylfluoren-1-yl)phenyl]spiro[adamantane-2,9'-fluorene]-2'-amine.

Molecular Properties

• Compound Name: N-[9,9-bis(3-tert-butylphenyl)fluoren-2-yl]-N-[3-(9,9-dimethylfluoren-1-yl)phenyl]spiro[adamantane-2,9'-fluorene]-2'-amine
• PubChem CID: 170216687
• Molecular Formula: C76H71N
• Molecular Weight: 998.41 g/mol
• Exact Mass: 997.56
• IUPAC Name: N-[9,9-bis(3-tert-butylphenyl)fluoren-2-yl]-N-[3-(9,9-dimethylfluoren-1-yl)phenyl]spiro[adamantane-2,9'-fluorene]-2'-amine
• SMILES: CC(C)(C)c1cccc(C2(c3cccc(C(C)(C)C)c3)c3ccccc3-c3ccc(N(c4cccc(-c5cccc6c5C(C)(C)c5ccccc5-6)c4)c4ccc5c(c4)C4(c6ccccc6-5)C5CC6CC(C5)CC4C6)cc32)c1
• InChI: InChI=1S/C76H71N/c1-72(2,3)50-20-16-22-52(43-50)75(53-23-17-21-51(44-53)73(4,5)6)67-31-13-10-25-60(67)63-35-33-57(45-69(63)75)77(56-24-15-19-49(42-56)59-28-18-29-65-62-27-9-12-30-66(62)74(7,8)71(59)65)58-34-36-64-61-26-11-14-32-68(61)76(70(64)46-58)54-38-47-37-48(40-54)41-55(76)39-47/h9-36,42-48,54-55H,37-41H2,1-8H3
• InChIKey: HSPDWUAQFFVJJK-UHFFFAOYSA-N
• XLogP: 19.81
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	998.41
LogP ≤ 5	19.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of N-[9,9-bis(3-tert-butylphenyl)fluoren-2-yl]-N-[3-(9,9-dimethylfluoren-1-yl)phenyl]spiro[adamantane-2,9'-fluorene]-2'-amine?

The IUPAC name of N-[9,9-bis(3-tert-butylphenyl)fluoren-2-yl]-N-[3-(9,9-dimethylfluoren-1-yl)phenyl]spiro[adamantane-2,9'-fluorene]-2'-amine (CID 170216687) is N-[9,9-bis(3-tert-butylphenyl)fluoren-2-yl]-N-[3-(9,9-dimethylfluoren-1-yl)phenyl]spiro[adamantane-2,9'-fluorene]-2'-amine.

What is the SMILES notation for N-[9,9-bis(3-tert-butylphenyl)fluoren-2-yl]-N-[3-(9,9-dimethylfluoren-1-yl)phenyl]spiro[adamantane-2,9'-fluorene]-2'-amine?

The canonical SMILES for N-[9,9-bis(3-tert-butylphenyl)fluoren-2-yl]-N-[3-(9,9-dimethylfluoren-1-yl)phenyl]spiro[adamantane-2,9'-fluorene]-2'-amine is CC(C)(C)c1cccc(C2(c3cccc(C(C)(C)C)c3)c3ccccc3-c3ccc(N(c4cccc(-c5cccc6c5C(C)(C)c5ccccc5-6)c4)c4ccc5c(c4)C4(c6ccccc6-5)C5CC6CC(C5)CC4C6)cc32)c1.

What is the InChIKey of N-[9,9-bis(3-tert-butylphenyl)fluoren-2-yl]-N-[3-(9,9-dimethylfluoren-1-yl)phenyl]spiro[adamantane-2,9'-fluorene]-2'-amine?

The InChIKey is HSPDWUAQFFVJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H71N/c1-72(2,3)50-20-16-22-52(43-50)75(53-23-17-21-51(44-53)73(4,5)6)67-31-13-10-25-60(67)63-35-33-57(45-69(63)75)77(56-24-15-19-49(42-56)59-28-18-29-65-62-27-9-12-30-66(62)74(7,8)71(59)65)58-34-36-64-61-26-11-14-32-68(61)76(70(64)46-58)54-38-47-37-48(40-54)41-55(76)39-47/h9-36,42-48,54-55H,37-41H2,1-8H3.

What are the key properties of N-[9,9-bis(3-tert-butylphenyl)fluoren-2-yl]-N-[3-(9,9-dimethylfluoren-1-yl)phenyl]spiro[adamantane-2,9'-fluorene]-2'-amine?

N-[9,9-bis(3-tert-butylphenyl)fluoren-2-yl]-N-[3-(9,9-dimethylfluoren-1-yl)phenyl]spiro[adamantane-2,9'-fluorene]-2'-amine has a molecular weight of 998.41 g/mol, XLogP of 19.81, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9,9-bis(3-tert-butylphenyl)fluoren-2-yl]-N-[3-(9,9-dimethylfluoren-1-yl)phenyl]spiro[adamantane-2,9'-fluorene]-2'-amine is sourced from PubChem (CID 170216687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).