4-[2-[7-[bis(2-aminoethyl)amino]-9,9-dihexylfluoren-2-yl]ethynyl]-2-N,2-N,6-N,6-N-tetraethylpyridine-2,6-dicarboxamide

C46H66N6O2 — CID 44605634

IUPAC4-[2-[7-[bis(2-aminoethyl)amino]-9,9-dihexylfluoren-2-yl]ethynyl]-2-N,2-N,6-N,6-N-tetraethylpyridine-2,6-dicarboxamide
SMILESCCCCCCC1(CCCCCC)c2cc(C#Cc3cc(C(=O)N(CC)CC)nc(C(=O)N(CC)CC)c3)ccc2-c2ccc(N(CCN)CCN)cc21
InChIInChI=1S/C46H66N6O2/c1-7-13-15-17-25-46(26-18-16-14-8-2)40-31-35(21-23-38(40)39-24-22-37(34-41(39)46)52(29-27-47)30-28-48)19-20-36-32-42(44(53)50(9-3)10-4)49-43(33-36)45(54)51(11-5)12-6/h21-24,31-34H,7-18,25-30,47-48H2,1-6H3
InChIKeyRDLSOHJTEFSWEQ-UHFFFAOYSA-N
MW735.07 g/mol
LogP8.38
Rot. Bonds21

About 4-[2-[7-[bis(2-aminoethyl)amino]-9,9-dihexylfluoren-2-yl]ethynyl]-2-N,2-N,6-N,6-N-tetraethylpyridine-2,6-dicarboxamide

4-[2-[7-[bis(2-aminoethyl)amino]-9,9-dihexylfluoren-2-yl]ethynyl]-2-N,2-N,6-N,6-N-tetraethylpyridine-2,6-dicarboxamide (PubChem CID 44605634) has the molecular formula C46H66N6O2 and a molecular weight of 735.07 g/mol. Its IUPAC name is 4-[2-[7-[bis(2-aminoethyl)amino]-9,9-dihexylfluoren-2-yl]ethynyl]-2-N,2-N,6-N,6-N-tetraethylpyridine-2,6-dicarboxamide.

Molecular Properties

Compound Name4-[2-[7-[bis(2-aminoethyl)amino]-9,9-dihexylfluoren-2-yl]ethynyl]-2-N,2-N,6-N,6-N-tetraethylpyridine-2,6-dicarboxamide
PubChem CID44605634
Molecular FormulaC46H66N6O2
Molecular Weight735.07 g/mol
Exact Mass734.52
IUPAC Name4-[2-[7-[bis(2-aminoethyl)amino]-9,9-dihexylfluoren-2-yl]ethynyl]-2-N,2-N,6-N,6-N-tetraethylpyridine-2,6-dicarboxamide
SMILESCCCCCCC1(CCCCCC)c2cc(C#Cc3cc(C(=O)N(CC)CC)nc(C(=O)N(CC)CC)c3)ccc2-c2ccc(N(CCN)CCN)cc21
InChIInChI=1S/C46H66N6O2/c1-7-13-15-17-25-46(26-18-16-14-8-2)40-31-35(21-23-38(40)39-24-22-37(34-41(39)46)52(29-27-47)30-28-48)19-20-36-32-42(44(53)50(9-3)10-4)49-43(33-36)45(54)51(11-5)12-6/h21-24,31-34H,7-18,25-30,47-48H2,1-6H3
InChIKeyRDLSOHJTEFSWEQ-UHFFFAOYSA-N
XLogP8.38
TPSA108.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.07
LogP ≤ 58.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[2-[7-[bis(2-aminoethyl)amino]-9,9-dihexylfluoren-2-yl]ethynyl]-2-N,2-N,6-N,6-N-tetraethylpyridine-2,6-dicarboxamide with MolForge

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Related Compounds

2,7-bis[2-(4-ethynylphenyl)ethynyl]-9,9-dihexylfluorene
CID 101259666
4-[2-aminoethyl(butyl)amino]-N,N-diethylpyridine-2-carboxamide
CID 63764911
2,7-bis(buta-1,3-diynyl)-9,9-dihexylfluorene
CID 86231954
2-N,2-N,7-N,7-N-tetrakis(4-bromophenyl)-9,9-dihexylfluorene-2,7-diamine
CID 134849382
9-[2-[7-(2-anthracen-9-ylethynyl)-9,9-diheptylfluoren-2-yl]ethynyl]-10-[2-[7-[2-[10-[2-[7-(2-anthracen-9-ylethynyl)-9,9-diheptylfluoren-2-yl]ethynyl]anthracen-9-yl]ethynyl]-9,9-diheptylfluoren-2-yl]ethynyl]anthracene
CID 102318982
1-[2-[7-[2-[7-[2-[9,9-diheptyl-7-(2-pyren-1-ylethynyl)fluoren-2-yl]ethynyl]-9,9-diheptylfluoren-2-yl]ethynyl]-9,9-diheptylfluoren-2-yl]ethynyl]pyrene
CID 23656651
N-[4-[9,9-dioctyl-7-(2-trimethylsilylethynyl)fluoren-2-yl]phenyl]-4-(4-hexoxyphenyl)-N-[4-(4-hexoxyphenyl)phenyl]aniline
CID 153392981
[9,9-dioctyl-7-(N-phenylanilino)fluoren-2-yl]boronic acid
CID 86228244
[9,9-dihexyl-7-(N-phenylanilino)fluoren-2-yl]boronic acid
CID 91666305
4-[2-aminoethyl(ethyl)amino]-N,N-diethylpyridine-2-carboxamide
CID 63765883
2-[4-[4-[2-[7-[2-(7-ethynyl-9,9-dihexylfluoren-2-yl)ethynyl]-9,9-dihexylfluoren-2-yl]ethynyl]phenyl]phenyl]ethynyl-trimethylsilane
CID 23730790
2-(9,9-dihexadecylfluoren-2-yl)ethynyl-methylmercury
CID 177426764

Frequently Asked Questions

What is the IUPAC name of 4-[2-[7-[bis(2-aminoethyl)amino]-9,9-dihexylfluoren-2-yl]ethynyl]-2-N,2-N,6-N,6-N-tetraethylpyridine-2,6-dicarboxamide?
The IUPAC name of 4-[2-[7-[bis(2-aminoethyl)amino]-9,9-dihexylfluoren-2-yl]ethynyl]-2-N,2-N,6-N,6-N-tetraethylpyridine-2,6-dicarboxamide (CID 44605634) is 4-[2-[7-[bis(2-aminoethyl)amino]-9,9-dihexylfluoren-2-yl]ethynyl]-2-N,2-N,6-N,6-N-tetraethylpyridine-2,6-dicarboxamide.
What is the SMILES notation for 4-[2-[7-[bis(2-aminoethyl)amino]-9,9-dihexylfluoren-2-yl]ethynyl]-2-N,2-N,6-N,6-N-tetraethylpyridine-2,6-dicarboxamide?
The canonical SMILES for 4-[2-[7-[bis(2-aminoethyl)amino]-9,9-dihexylfluoren-2-yl]ethynyl]-2-N,2-N,6-N,6-N-tetraethylpyridine-2,6-dicarboxamide is CCCCCCC1(CCCCCC)c2cc(C#Cc3cc(C(=O)N(CC)CC)nc(C(=O)N(CC)CC)c3)ccc2-c2ccc(N(CCN)CCN)cc21.
What is the InChIKey of 4-[2-[7-[bis(2-aminoethyl)amino]-9,9-dihexylfluoren-2-yl]ethynyl]-2-N,2-N,6-N,6-N-tetraethylpyridine-2,6-dicarboxamide?
The InChIKey is RDLSOHJTEFSWEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H66N6O2/c1-7-13-15-17-25-46(26-18-16-14-8-2)40-31-35(21-23-38(40)39-24-22-37(34-41(39)46)52(29-27-47)30-28-48)19-20-36-32-42(44(53)50(9-3)10-4)49-43(33-36)45(54)51(11-5)12-6/h21-24,31-34H,7-18,25-30,47-48H2,1-6H3.
What are the key properties of 4-[2-[7-[bis(2-aminoethyl)amino]-9,9-dihexylfluoren-2-yl]ethynyl]-2-N,2-N,6-N,6-N-tetraethylpyridine-2,6-dicarboxamide?
4-[2-[7-[bis(2-aminoethyl)amino]-9,9-dihexylfluoren-2-yl]ethynyl]-2-N,2-N,6-N,6-N-tetraethylpyridine-2,6-dicarboxamide has a molecular weight of 735.07 g/mol, XLogP of 8.38, 21 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[7-[bis(2-aminoethyl)amino]-9,9-dihexylfluoren-2-yl]ethynyl]-2-N,2-N,6-N,6-N-tetraethylpyridine-2,6-dicarboxamide is sourced from PubChem (CID 44605634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).