2-N,7-N-bis[5-methyl-5-(3-methylpentan-3-yl)cyclohepta-1,3,6-trien-1-yl]-2-N,7-N-dipyridin-3-yl-9H-fluorene-2,7-diamine

C51H58N4 — CID 145276209

IUPAC2-N,7-N-bis[5-methyl-5-(3-methylpentan-3-yl)cyclohepta-1,3,6-trien-1-yl]-2-N,7-N-dipyridin-3-yl-9H-fluorene-2,7-diamine
SMILESCCC(C)(CC)C1(C)C=CC=C(N(c2cccnc2)c2ccc3c(c2)Cc2cc(N(C4=CC=CC(C)(C(C)(CC)CC)C=C4)c4cccnc4)ccc2-3)C=C1
InChIInChI=1S/C51H58N4/c1-9-48(5,10-2)50(7)27-13-17-40(25-29-50)54(44-19-15-31-52-36-44)42-21-23-46-38(34-42)33-39-35-43(22-24-47(39)46)55(45-20-16-32-53-37-45)41-18-14-28-51(8,30-26-41)49(6,11-3)12-4/h13-32,34-37H,9-12,33H2,1-8H3
InChIKeyIQXWBAWWTQFZHP-UHFFFAOYSA-N
MW727.05 g/mol
LogP14.01
Rot. Bonds12

About 2-N,7-N-bis[5-methyl-5-(3-methylpentan-3-yl)cyclohepta-1,3,6-trien-1-yl]-2-N,7-N-dipyridin-3-yl-9H-fluorene-2,7-diamine

2-N,7-N-bis[5-methyl-5-(3-methylpentan-3-yl)cyclohepta-1,3,6-trien-1-yl]-2-N,7-N-dipyridin-3-yl-9H-fluorene-2,7-diamine (PubChem CID 145276209) has the molecular formula C51H58N4 and a molecular weight of 727.05 g/mol. Its IUPAC name is 2-N,7-N-bis[5-methyl-5-(3-methylpentan-3-yl)cyclohepta-1,3,6-trien-1-yl]-2-N,7-N-dipyridin-3-yl-9H-fluorene-2,7-diamine.

Molecular Properties

Compound Name2-N,7-N-bis[5-methyl-5-(3-methylpentan-3-yl)cyclohepta-1,3,6-trien-1-yl]-2-N,7-N-dipyridin-3-yl-9H-fluorene-2,7-diamine
PubChem CID145276209
Molecular FormulaC51H58N4
Molecular Weight727.05 g/mol
Exact Mass726.47
IUPAC Name2-N,7-N-bis[5-methyl-5-(3-methylpentan-3-yl)cyclohepta-1,3,6-trien-1-yl]-2-N,7-N-dipyridin-3-yl-9H-fluorene-2,7-diamine
SMILESCCC(C)(CC)C1(C)C=CC=C(N(c2cccnc2)c2ccc3c(c2)Cc2cc(N(C4=CC=CC(C)(C(C)(CC)CC)C=C4)c4cccnc4)ccc2-3)C=C1
InChIInChI=1S/C51H58N4/c1-9-48(5,10-2)50(7)27-13-17-40(25-29-50)54(44-19-15-31-52-36-44)42-21-23-46-38(34-42)33-39-35-43(22-24-47(39)46)55(45-20-16-32-53-37-45)41-18-14-28-51(8,30-26-41)49(6,11-3)12-4/h13-32,34-37H,9-12,33H2,1-8H3
InChIKeyIQXWBAWWTQFZHP-UHFFFAOYSA-N
XLogP14.01
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.05
LogP ≤ 514.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-N,7-N-bis[5-methyl-5-(3-methylpentan-3-yl)cyclohepta-1,3,6-trien-1-yl]-2-N,7-N-dipyridin-3-yl-9H-fluorene-2,7-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N,7-N-bis[5-methyl-5-(3-methylpentan-3-yl)cyclohepta-1,3,6-trien-1-yl]-2-N,7-N-dipyridin-3-yl-9H-fluorene-2,7-diamine?
The IUPAC name of 2-N,7-N-bis[5-methyl-5-(3-methylpentan-3-yl)cyclohepta-1,3,6-trien-1-yl]-2-N,7-N-dipyridin-3-yl-9H-fluorene-2,7-diamine (CID 145276209) is 2-N,7-N-bis[5-methyl-5-(3-methylpentan-3-yl)cyclohepta-1,3,6-trien-1-yl]-2-N,7-N-dipyridin-3-yl-9H-fluorene-2,7-diamine.
What is the SMILES notation for 2-N,7-N-bis[5-methyl-5-(3-methylpentan-3-yl)cyclohepta-1,3,6-trien-1-yl]-2-N,7-N-dipyridin-3-yl-9H-fluorene-2,7-diamine?
The canonical SMILES for 2-N,7-N-bis[5-methyl-5-(3-methylpentan-3-yl)cyclohepta-1,3,6-trien-1-yl]-2-N,7-N-dipyridin-3-yl-9H-fluorene-2,7-diamine is CCC(C)(CC)C1(C)C=CC=C(N(c2cccnc2)c2ccc3c(c2)Cc2cc(N(C4=CC=CC(C)(C(C)(CC)CC)C=C4)c4cccnc4)ccc2-3)C=C1.
What is the InChIKey of 2-N,7-N-bis[5-methyl-5-(3-methylpentan-3-yl)cyclohepta-1,3,6-trien-1-yl]-2-N,7-N-dipyridin-3-yl-9H-fluorene-2,7-diamine?
The InChIKey is IQXWBAWWTQFZHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H58N4/c1-9-48(5,10-2)50(7)27-13-17-40(25-29-50)54(44-19-15-31-52-36-44)42-21-23-46-38(34-42)33-39-35-43(22-24-47(39)46)55(45-20-16-32-53-37-45)41-18-14-28-51(8,30-26-41)49(6,11-3)12-4/h13-32,34-37H,9-12,33H2,1-8H3.
What are the key properties of 2-N,7-N-bis[5-methyl-5-(3-methylpentan-3-yl)cyclohepta-1,3,6-trien-1-yl]-2-N,7-N-dipyridin-3-yl-9H-fluorene-2,7-diamine?
2-N,7-N-bis[5-methyl-5-(3-methylpentan-3-yl)cyclohepta-1,3,6-trien-1-yl]-2-N,7-N-dipyridin-3-yl-9H-fluorene-2,7-diamine has a molecular weight of 727.05 g/mol, XLogP of 14.01, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,7-N-bis[5-methyl-5-(3-methylpentan-3-yl)cyclohepta-1,3,6-trien-1-yl]-2-N,7-N-dipyridin-3-yl-9H-fluorene-2,7-diamine is sourced from PubChem (CID 145276209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).