N-[2-[3-[9-(9,9-dimethylfluoren-2-yl)-4a,9a-dihydrocarbazol-3-yl]phenyl]phenyl]-N-phenylpyridin-3-amine

C50H39N3 — CID 144640109

About N-[2-[3-[9-(9,9-dimethylfluoren-2-yl)-4a,9a-dihydrocarbazol-3-yl]phenyl]phenyl]-N-phenylpyridin-3-amine

N-[2-[3-[9-(9,9-dimethylfluoren-2-yl)-4a,9a-dihydrocarbazol-3-yl]phenyl]phenyl]-N-phenylpyridin-3-amine (PubChem CID 144640109) has the molecular formula C50H39N3 and a molecular weight of 681.88 g/mol. Its IUPAC name is N-[2-[3-[9-(9,9-dimethylfluoren-2-yl)-4a,9a-dihydrocarbazol-3-yl]phenyl]phenyl]-N-phenylpyridin-3-amine.

Molecular Properties

• Compound Name: N-[2-[3-[9-(9,9-dimethylfluoren-2-yl)-4a,9a-dihydrocarbazol-3-yl]phenyl]phenyl]-N-phenylpyridin-3-amine
• PubChem CID: 144640109
• Molecular Formula: C50H39N3
• Molecular Weight: 681.88 g/mol
• Exact Mass: 681.31
• IUPAC Name: N-[2-[3-[9-(9,9-dimethylfluoren-2-yl)-4a,9a-dihydrocarbazol-3-yl]phenyl]phenyl]-N-phenylpyridin-3-amine
• SMILES: CC1(C)c2ccccc2-c2ccc(N3c4ccccc4C4C=C(c5cccc(-c6ccccc6N(c6ccccc6)c6cccnc6)c5)C=CC43)cc21
• InChI: InChI=1S/C50H39N3/c1-50(2)45-22-9-6-20-41(45)42-27-26-38(32-46(42)50)53-48-24-11-8-21-43(48)44-31-35(25-28-49(44)53)34-14-12-15-36(30-34)40-19-7-10-23-47(40)52(37-16-4-3-5-17-37)39-18-13-29-51-33-39/h3-33,44,49H,1-2H3
• InChIKey: KMHOGJFNAMPKEF-UHFFFAOYSA-N
• XLogP: 12.78
• TPSA: 19.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.88
LogP ≤ 5	12.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[9-(9,9-dimethylfluoren-2-yl)-4a,9a-dihydrocarbazol-3-yl]phenyl]phenyl]-N-phenylpyridin-3-amine?

The IUPAC name of N-[2-[3-[9-(9,9-dimethylfluoren-2-yl)-4a,9a-dihydrocarbazol-3-yl]phenyl]phenyl]-N-phenylpyridin-3-amine (CID 144640109) is N-[2-[3-[9-(9,9-dimethylfluoren-2-yl)-4a,9a-dihydrocarbazol-3-yl]phenyl]phenyl]-N-phenylpyridin-3-amine.

What is the SMILES notation for N-[2-[3-[9-(9,9-dimethylfluoren-2-yl)-4a,9a-dihydrocarbazol-3-yl]phenyl]phenyl]-N-phenylpyridin-3-amine?

The canonical SMILES for N-[2-[3-[9-(9,9-dimethylfluoren-2-yl)-4a,9a-dihydrocarbazol-3-yl]phenyl]phenyl]-N-phenylpyridin-3-amine is CC1(C)c2ccccc2-c2ccc(N3c4ccccc4C4C=C(c5cccc(-c6ccccc6N(c6ccccc6)c6cccnc6)c5)C=CC43)cc21.

What is the InChIKey of N-[2-[3-[9-(9,9-dimethylfluoren-2-yl)-4a,9a-dihydrocarbazol-3-yl]phenyl]phenyl]-N-phenylpyridin-3-amine?

The InChIKey is KMHOGJFNAMPKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H39N3/c1-50(2)45-22-9-6-20-41(45)42-27-26-38(32-46(42)50)53-48-24-11-8-21-43(48)44-31-35(25-28-49(44)53)34-14-12-15-36(30-34)40-19-7-10-23-47(40)52(37-16-4-3-5-17-37)39-18-13-29-51-33-39/h3-33,44,49H,1-2H3.

What are the key properties of N-[2-[3-[9-(9,9-dimethylfluoren-2-yl)-4a,9a-dihydrocarbazol-3-yl]phenyl]phenyl]-N-phenylpyridin-3-amine?

N-[2-[3-[9-(9,9-dimethylfluoren-2-yl)-4a,9a-dihydrocarbazol-3-yl]phenyl]phenyl]-N-phenylpyridin-3-amine has a molecular weight of 681.88 g/mol, XLogP of 12.78, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-[9-(9,9-dimethylfluoren-2-yl)-4a,9a-dihydrocarbazol-3-yl]phenyl]phenyl]-N-phenylpyridin-3-amine is sourced from PubChem (CID 144640109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).