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

C49H33N — CID 168750125

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

1,1',2',3,3',4,4',5,5',6,6',7,7',8,8'-pentadecadeuterio-N,N-bis[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-9,9'-spirobi[fluorene]-2-amine (PubChem CID 168750125) has the molecular formula C49H33N and a molecular weight of 669.01 g/mol. Its IUPAC name is 1,1',2',3,3',4,4',5,5',6,6',7,7',8,8'-pentadecadeuterio-N,N-bis[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-9,9'-spirobi[fluorene]-2-amine.

Molecular Properties

• Compound Name: 1,1',2',3,3',4,4',5,5',6,6',7,7',8,8'-pentadecadeuterio-N,N-bis[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-9,9'-spirobi[fluorene]-2-amine
• PubChem CID: 168750125
• Molecular Formula: C49H33N
• Molecular Weight: 669.01 g/mol
• Exact Mass: 668.47
• IUPAC Name: 1,1',2',3,3',4,4',5,5',6,6',7,7',8,8'-pentadecadeuterio-N,N-bis[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-9,9'-spirobi[fluorene]-2-amine
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(N(c3c([2H])c([2H])c(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c([2H])c3[2H])c3c([2H])c([2H])c4c(c3[2H])C3(c5c([2H])c([2H])c([2H])c([2H])c5-c5c([2H])c([2H])c([2H])c([2H])c53)c3c([2H])c([2H])c([2H])c([2H])c3-4)c([2H])c2[2H])c([2H])c1[2H]
• InChI: InChI=1S/C49H33N/c1-3-13-34(14-4-1)36-23-27-38(28-24-36)50(39-29-25-37(26-30-39)35-15-5-2-6-16-35)40-31-32-44-43-19-9-12-22-47(43)49(48(44)33-40)45-20-10-7-17-41(45)42-18-8-11-21-46(42)49/h1-33H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D,29D,30D,31D,32D,33D
• InChIKey: HGKFUGDYVSGRAA-KMMDZYIGSA-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	669.01
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',3,3',4,4',5,5',6,6',7,7',8,8'-pentadecadeuterio-N,N-bis[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-9,9'-spirobi[fluorene]-2-amine?

The IUPAC name of 1,1',2',3,3',4,4',5,5',6,6',7,7',8,8'-pentadecadeuterio-N,N-bis[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-9,9'-spirobi[fluorene]-2-amine (CID 168750125) is 1,1',2',3,3',4,4',5,5',6,6',7,7',8,8'-pentadecadeuterio-N,N-bis[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-9,9'-spirobi[fluorene]-2-amine.

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

The canonical SMILES for 1,1',2',3,3',4,4',5,5',6,6',7,7',8,8'-pentadecadeuterio-N,N-bis[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-9,9'-spirobi[fluorene]-2-amine is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(N(c3c([2H])c([2H])c(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c([2H])c3[2H])c3c([2H])c([2H])c4c(c3[2H])C3(c5c([2H])c([2H])c([2H])c([2H])c5-c5c([2H])c([2H])c([2H])c([2H])c53)c3c([2H])c([2H])c([2H])c([2H])c3-4)c([2H])c2[2H])c([2H])c1[2H].

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

The InChIKey is HGKFUGDYVSGRAA-KMMDZYIGSA-N. The full InChI is InChI=1S/C49H33N/c1-3-13-34(14-4-1)36-23-27-38(28-24-36)50(39-29-25-37(26-30-39)35-15-5-2-6-16-35)40-31-32-44-43-19-9-12-22-47(43)49(48(44)33-40)45-20-10-7-17-41(45)42-18-8-11-21-46(42)49/h1-33H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D,29D,30D,31D,32D,33D.

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

1,1',2',3,3',4,4',5,5',6,6',7,7',8,8'-pentadecadeuterio-N,N-bis[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-9,9'-spirobi[fluorene]-2-amine has a molecular weight of 669.01 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',3,3',4,4',5,5',6,6',7,7',8,8'-pentadecadeuterio-N,N-bis[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-9,9'-spirobi[fluorene]-2-amine is sourced from PubChem (CID 168750125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).