4-N-(9,9-dimethylfluoren-2-yl)-4-N-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)-1-N-phenyl-1-N-(4-phenylphenyl)benzene-1,4-diamine

C67H52N2 — CID 138667384

About 4-N-(9,9-dimethylfluoren-2-yl)-4-N-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)-1-N-phenyl-1-N-(4-phenylphenyl)benzene-1,4-diamine

4-N-(9,9-dimethylfluoren-2-yl)-4-N-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)-1-N-phenyl-1-N-(4-phenylphenyl)benzene-1,4-diamine (PubChem CID 138667384) has the molecular formula C67H52N2 and a molecular weight of 885.17 g/mol. Its IUPAC name is 4-N-(9,9-dimethylfluoren-2-yl)-4-N-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)-1-N-phenyl-1-N-(4-phenylphenyl)benzene-1,4-diamine.

Molecular Properties

• Compound Name: 4-N-(9,9-dimethylfluoren-2-yl)-4-N-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)-1-N-phenyl-1-N-(4-phenylphenyl)benzene-1,4-diamine
• PubChem CID: 138667384
• Molecular Formula: C67H52N2
• Molecular Weight: 885.17 g/mol
• Exact Mass: 884.41
• IUPAC Name: 4-N-(9,9-dimethylfluoren-2-yl)-4-N-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)-1-N-phenyl-1-N-(4-phenylphenyl)benzene-1,4-diamine
• SMILES: CC1(C)c2ccccc2-c2ccc(N(c3ccc(N(c4ccccc4)c4ccc(-c5ccccc5)cc4)cc3)c3ccc4c(c3)-c3ccccc3C43c4ccccc4C(C)(C)c4ccccc43)cc21
• InChI: InChI=1S/C67H52N2/c1-65(2)57-25-13-11-23-53(57)55-41-39-52(44-64(55)65)69(50-37-35-49(36-38-50)68(47-21-9-6-10-22-47)48-33-31-46(32-34-48)45-19-7-5-8-20-45)51-40-42-59-56(43-51)54-24-12-14-26-58(54)67(59)62-29-17-15-27-60(62)66(3,4)61-28-16-18-30-63(61)67/h5-44H,1-4H3
• InChIKey: BJJUUVFZVAOPPN-UHFFFAOYSA-N
• XLogP: 17.60
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	885.17
LogP ≤ 5	17.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 4-N-(9,9-dimethylfluoren-2-yl)-4-N-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)-1-N-phenyl-1-N-(4-phenylphenyl)benzene-1,4-diamine?

The IUPAC name of 4-N-(9,9-dimethylfluoren-2-yl)-4-N-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)-1-N-phenyl-1-N-(4-phenylphenyl)benzene-1,4-diamine (CID 138667384) is 4-N-(9,9-dimethylfluoren-2-yl)-4-N-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)-1-N-phenyl-1-N-(4-phenylphenyl)benzene-1,4-diamine.

What is the SMILES notation for 4-N-(9,9-dimethylfluoren-2-yl)-4-N-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)-1-N-phenyl-1-N-(4-phenylphenyl)benzene-1,4-diamine?

The canonical SMILES for 4-N-(9,9-dimethylfluoren-2-yl)-4-N-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)-1-N-phenyl-1-N-(4-phenylphenyl)benzene-1,4-diamine is CC1(C)c2ccccc2-c2ccc(N(c3ccc(N(c4ccccc4)c4ccc(-c5ccccc5)cc4)cc3)c3ccc4c(c3)-c3ccccc3C43c4ccccc4C(C)(C)c4ccccc43)cc21.

What is the InChIKey of 4-N-(9,9-dimethylfluoren-2-yl)-4-N-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)-1-N-phenyl-1-N-(4-phenylphenyl)benzene-1,4-diamine?

The InChIKey is BJJUUVFZVAOPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H52N2/c1-65(2)57-25-13-11-23-53(57)55-41-39-52(44-64(55)65)69(50-37-35-49(36-38-50)68(47-21-9-6-10-22-47)48-33-31-46(32-34-48)45-19-7-5-8-20-45)51-40-42-59-56(43-51)54-24-12-14-26-58(54)67(59)62-29-17-15-27-60(62)66(3,4)61-28-16-18-30-63(61)67/h5-44H,1-4H3.

What are the key properties of 4-N-(9,9-dimethylfluoren-2-yl)-4-N-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)-1-N-phenyl-1-N-(4-phenylphenyl)benzene-1,4-diamine?

4-N-(9,9-dimethylfluoren-2-yl)-4-N-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)-1-N-phenyl-1-N-(4-phenylphenyl)benzene-1,4-diamine has a molecular weight of 885.17 g/mol, XLogP of 17.60, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(9,9-dimethylfluoren-2-yl)-4-N-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)-1-N-phenyl-1-N-(4-phenylphenyl)benzene-1,4-diamine is sourced from PubChem (CID 138667384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).