2-N-(5-tert-butyl-5-methylcyclohepta-1,3,6-trien-1-yl)-2-N,7-N-bis(5-ethylthiophen-2-yl)-7-N-phenyl-9H-fluorene-2,7-diamine

C43H44N2S2 — CID 135244763

About 2-N-(5-tert-butyl-5-methylcyclohepta-1,3,6-trien-1-yl)-2-N,7-N-bis(5-ethylthiophen-2-yl)-7-N-phenyl-9H-fluorene-2,7-diamine

2-N-(5-tert-butyl-5-methylcyclohepta-1,3,6-trien-1-yl)-2-N,7-N-bis(5-ethylthiophen-2-yl)-7-N-phenyl-9H-fluorene-2,7-diamine (PubChem CID 135244763) has the molecular formula C43H44N2S2 and a molecular weight of 652.97 g/mol. Its IUPAC name is 2-N-(5-tert-butyl-5-methylcyclohepta-1,3,6-trien-1-yl)-2-N,7-N-bis(5-ethylthiophen-2-yl)-7-N-phenyl-9H-fluorene-2,7-diamine.

Molecular Properties

• Compound Name: 2-N-(5-tert-butyl-5-methylcyclohepta-1,3,6-trien-1-yl)-2-N,7-N-bis(5-ethylthiophen-2-yl)-7-N-phenyl-9H-fluorene-2,7-diamine
• PubChem CID: 135244763
• Molecular Formula: C43H44N2S2
• Molecular Weight: 652.97 g/mol
• Exact Mass: 652.29
• IUPAC Name: 2-N-(5-tert-butyl-5-methylcyclohepta-1,3,6-trien-1-yl)-2-N,7-N-bis(5-ethylthiophen-2-yl)-7-N-phenyl-9H-fluorene-2,7-diamine
• SMILES: CCc1ccc(N(C2=CC=CC(C)(C(C)(C)C)C=C2)c2ccc3c(c2)Cc2cc(N(c4ccccc4)c4ccc(CC)s4)ccc2-3)s1
• InChI: InChI=1S/C43H44N2S2/c1-7-36-18-22-40(46-36)44(32-13-10-9-11-14-32)34-16-20-38-30(28-34)27-31-29-35(17-21-39(31)38)45(41-23-19-37(8-2)47-41)33-15-12-25-43(6,26-24-33)42(3,4)5/h9-26,28-29H,7-8,27H2,1-6H3
• InChIKey: BTGXSUNHROFULA-UHFFFAOYSA-N
• XLogP: 13.18
• TPSA: 6.48 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.97
LogP ≤ 5	13.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-N-(5-tert-butyl-5-methylcyclohepta-1,3,6-trien-1-yl)-2-N,7-N-bis(5-ethylthiophen-2-yl)-7-N-phenyl-9H-fluorene-2,7-diamine?

The IUPAC name of 2-N-(5-tert-butyl-5-methylcyclohepta-1,3,6-trien-1-yl)-2-N,7-N-bis(5-ethylthiophen-2-yl)-7-N-phenyl-9H-fluorene-2,7-diamine (CID 135244763) is 2-N-(5-tert-butyl-5-methylcyclohepta-1,3,6-trien-1-yl)-2-N,7-N-bis(5-ethylthiophen-2-yl)-7-N-phenyl-9H-fluorene-2,7-diamine.

What is the SMILES notation for 2-N-(5-tert-butyl-5-methylcyclohepta-1,3,6-trien-1-yl)-2-N,7-N-bis(5-ethylthiophen-2-yl)-7-N-phenyl-9H-fluorene-2,7-diamine?

The canonical SMILES for 2-N-(5-tert-butyl-5-methylcyclohepta-1,3,6-trien-1-yl)-2-N,7-N-bis(5-ethylthiophen-2-yl)-7-N-phenyl-9H-fluorene-2,7-diamine is CCc1ccc(N(C2=CC=CC(C)(C(C)(C)C)C=C2)c2ccc3c(c2)Cc2cc(N(c4ccccc4)c4ccc(CC)s4)ccc2-3)s1.

What is the InChIKey of 2-N-(5-tert-butyl-5-methylcyclohepta-1,3,6-trien-1-yl)-2-N,7-N-bis(5-ethylthiophen-2-yl)-7-N-phenyl-9H-fluorene-2,7-diamine?

The InChIKey is BTGXSUNHROFULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H44N2S2/c1-7-36-18-22-40(46-36)44(32-13-10-9-11-14-32)34-16-20-38-30(28-34)27-31-29-35(17-21-39(31)38)45(41-23-19-37(8-2)47-41)33-15-12-25-43(6,26-24-33)42(3,4)5/h9-26,28-29H,7-8,27H2,1-6H3.

What are the key properties of 2-N-(5-tert-butyl-5-methylcyclohepta-1,3,6-trien-1-yl)-2-N,7-N-bis(5-ethylthiophen-2-yl)-7-N-phenyl-9H-fluorene-2,7-diamine?

2-N-(5-tert-butyl-5-methylcyclohepta-1,3,6-trien-1-yl)-2-N,7-N-bis(5-ethylthiophen-2-yl)-7-N-phenyl-9H-fluorene-2,7-diamine has a molecular weight of 652.97 g/mol, XLogP of 13.18, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-(5-tert-butyl-5-methylcyclohepta-1,3,6-trien-1-yl)-2-N,7-N-bis(5-ethylthiophen-2-yl)-7-N-phenyl-9H-fluorene-2,7-diamine is sourced from PubChem (CID 135244763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).