1,1',2,2',3,3',4',5,5',6,6',7,7',8,8'-pentadecadeuterio-N,N-bis(4-phenylphenyl)-9,9'-spirobi[fluorene]-4-amine

C49H33N — CID 171452642

About 1,1',2,2',3,3',4',5,5',6,6',7,7',8,8'-pentadecadeuterio-N,N-bis(4-phenylphenyl)-9,9'-spirobi[fluorene]-4-amine

1,1',2,2',3,3',4',5,5',6,6',7,7',8,8'-pentadecadeuterio-N,N-bis(4-phenylphenyl)-9,9'-spirobi[fluorene]-4-amine (PubChem CID 171452642) has the molecular formula C49H33N and a molecular weight of 650.90 g/mol. Its IUPAC name is 1,1',2,2',3,3',4',5,5',6,6',7,7',8,8'-pentadecadeuterio-N,N-bis(4-phenylphenyl)-9,9'-spirobi[fluorene]-4-amine.

Molecular Properties

• Compound Name: 1,1',2,2',3,3',4',5,5',6,6',7,7',8,8'-pentadecadeuterio-N,N-bis(4-phenylphenyl)-9,9'-spirobi[fluorene]-4-amine
• PubChem CID: 171452642
• Molecular Formula: C49H33N
• Molecular Weight: 650.90 g/mol
• Exact Mass: 650.36
• IUPAC Name: 1,1',2,2',3,3',4',5,5',6,6',7,7',8,8'-pentadecadeuterio-N,N-bis(4-phenylphenyl)-9,9'-spirobi[fluorene]-4-amine
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])-c1c([2H])c([2H])c([2H])c([2H])c1C21c2c([2H])c([2H])c([2H])c([2H])c2-c2c(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccccc4)cc3)c([2H])c([2H])c([2H])c21
• InChI: InChI=1S/C49H33N/c1-3-14-34(15-4-1)36-26-30-38(31-27-36)50(39-32-28-37(29-33-39)35-16-5-2-6-17-35)47-25-13-24-46-48(47)42-20-9-12-23-45(42)49(46)43-21-10-7-18-40(43)41-19-8-11-22-44(41)49/h1-33H/i7D,8D,9D,10D,11D,12D,13D,18D,19D,20D,21D,22D,23D,24D,25D
• InChIKey: MJNGJYRNDATJHR-YAYSYVAZSA-N
• XLogP: 12.83
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.90
LogP ≤ 5	12.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 1,1',2,2',3,3',4',5,5',6,6',7,7',8,8'-pentadecadeuterio-N,N-bis(4-phenylphenyl)-9,9'-spirobi[fluorene]-4-amine?

The IUPAC name of 1,1',2,2',3,3',4',5,5',6,6',7,7',8,8'-pentadecadeuterio-N,N-bis(4-phenylphenyl)-9,9'-spirobi[fluorene]-4-amine (CID 171452642) is 1,1',2,2',3,3',4',5,5',6,6',7,7',8,8'-pentadecadeuterio-N,N-bis(4-phenylphenyl)-9,9'-spirobi[fluorene]-4-amine.

What is the SMILES notation for 1,1',2,2',3,3',4',5,5',6,6',7,7',8,8'-pentadecadeuterio-N,N-bis(4-phenylphenyl)-9,9'-spirobi[fluorene]-4-amine?

The canonical SMILES for 1,1',2,2',3,3',4',5,5',6,6',7,7',8,8'-pentadecadeuterio-N,N-bis(4-phenylphenyl)-9,9'-spirobi[fluorene]-4-amine is [2H]c1c([2H])c([2H])c2c(c1[2H])-c1c([2H])c([2H])c([2H])c([2H])c1C21c2c([2H])c([2H])c([2H])c([2H])c2-c2c(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccccc4)cc3)c([2H])c([2H])c([2H])c21.

What is the InChIKey of 1,1',2,2',3,3',4',5,5',6,6',7,7',8,8'-pentadecadeuterio-N,N-bis(4-phenylphenyl)-9,9'-spirobi[fluorene]-4-amine?

The InChIKey is MJNGJYRNDATJHR-YAYSYVAZSA-N. The full InChI is InChI=1S/C49H33N/c1-3-14-34(15-4-1)36-26-30-38(31-27-36)50(39-32-28-37(29-33-39)35-16-5-2-6-17-35)47-25-13-24-46-48(47)42-20-9-12-23-45(42)49(46)43-21-10-7-18-40(43)41-19-8-11-22-44(41)49/h1-33H/i7D,8D,9D,10D,11D,12D,13D,18D,19D,20D,21D,22D,23D,24D,25D.

What are the key properties of 1,1',2,2',3,3',4',5,5',6,6',7,7',8,8'-pentadecadeuterio-N,N-bis(4-phenylphenyl)-9,9'-spirobi[fluorene]-4-amine?

1,1',2,2',3,3',4',5,5',6,6',7,7',8,8'-pentadecadeuterio-N,N-bis(4-phenylphenyl)-9,9'-spirobi[fluorene]-4-amine has a molecular weight of 650.90 g/mol, XLogP of 12.83, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1',2,2',3,3',4',5,5',6,6',7,7',8,8'-pentadecadeuterio-N,N-bis(4-phenylphenyl)-9,9'-spirobi[fluorene]-4-amine is sourced from PubChem (CID 171452642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).