4-[4-[9-(3-hexylphenyl)-4-isocyano-2,7-dimethylfluoren-9-yl]butyl]-1-N,2-N-dimethylbenzene-1,2-diamine

C40H47N3 — CID 157482198

IUPAC4-[4-[9-(3-hexylphenyl)-4-isocyano-2,7-dimethylfluoren-9-yl]butyl]-1-N,2-N-dimethylbenzene-1,2-diamine
SMILES[C-]#[N+]c1cc(C)cc2c1-c1ccc(C)cc1C2(CCCCc1ccc(NC)c(NC)c1)c1cccc(CCCCCC)c1
InChIInChI=1S/C40H47N3/c1-7-8-9-10-14-30-16-13-17-32(26-30)40(22-12-11-15-31-19-21-36(41-4)37(27-31)42-5)34-23-28(2)18-20-33(34)39-35(40)24-29(3)25-38(39)43-6/h13,16-21,23-27,41-42H,7-12,14-15,22H2,1-5H3
InChIKeyQDIJVQVDCXQFKZ-UHFFFAOYSA-N
MW569.84 g/mol
LogP10.79
Rot. Bonds13

About 4-[4-[9-(3-hexylphenyl)-4-isocyano-2,7-dimethylfluoren-9-yl]butyl]-1-N,2-N-dimethylbenzene-1,2-diamine

4-[4-[9-(3-hexylphenyl)-4-isocyano-2,7-dimethylfluoren-9-yl]butyl]-1-N,2-N-dimethylbenzene-1,2-diamine (PubChem CID 157482198) has the molecular formula C40H47N3 and a molecular weight of 569.84 g/mol. Its IUPAC name is 4-[4-[9-(3-hexylphenyl)-4-isocyano-2,7-dimethylfluoren-9-yl]butyl]-1-N,2-N-dimethylbenzene-1,2-diamine.

Molecular Properties

Compound Name4-[4-[9-(3-hexylphenyl)-4-isocyano-2,7-dimethylfluoren-9-yl]butyl]-1-N,2-N-dimethylbenzene-1,2-diamine
PubChem CID157482198
Molecular FormulaC40H47N3
Molecular Weight569.84 g/mol
Exact Mass569.38
IUPAC Name4-[4-[9-(3-hexylphenyl)-4-isocyano-2,7-dimethylfluoren-9-yl]butyl]-1-N,2-N-dimethylbenzene-1,2-diamine
SMILES[C-]#[N+]c1cc(C)cc2c1-c1ccc(C)cc1C2(CCCCc1ccc(NC)c(NC)c1)c1cccc(CCCCCC)c1
InChIInChI=1S/C40H47N3/c1-7-8-9-10-14-30-16-13-17-32(26-30)40(22-12-11-15-31-19-21-36(41-4)37(27-31)42-5)34-23-28(2)18-20-33(34)39-35(40)24-29(3)25-38(39)43-6/h13,16-21,23-27,41-42H,7-12,14-15,22H2,1-5H3
InChIKeyQDIJVQVDCXQFKZ-UHFFFAOYSA-N
XLogP10.79
TPSA28.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.84
LogP ≤ 510.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[4-[9-(3-hexylphenyl)-4-isocyano-2,7-dimethylfluoren-9-yl]butyl]-1-N,2-N-dimethylbenzene-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9,9-bis(3-hexylphenyl)-2,7-dimethylfluorene;9,9-bis(4-hexylphenyl)-2,7-dimethylfluorene;2,7-dimethyl-9,9-dioctylfluorene
CID 158736272
9-(2-ethylhexyl)-9-(3-hexylphenyl)-2,7-dimethylfluorene
CID 140661828
2-[9,9-bis(4-hexylphenyl)-7-methylfluoren-2-yl]-9,9-bis(3-hexylphenyl)-7-(7-methyl-9,9-dioctylfluoren-2-yl)fluorene
CID 140591814
9-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-9-[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)pentyl]-2,7-dimethylfluorene
CID 123883397
2,7-dimethyl-9,9-bis(3-propylphenyl)fluorene
CID 123298937
9-(4-azidophenyl)-2,7-dimethyl-9-octylfluorene
CID 89274046
9-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-9-hexyl-2,7-dimethylfluorene;9-[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)pentyl]-9-hexyl-2,7-dimethylfluorene;9-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-9-hexyl-2,7-dimethylfluorene;2,7-dimethyl-9,9-bis(2-pent-4-enoxyethyl)fluorene
CID 157486659
2-tert-butyl-9-(3-hexyl-5-methylphenyl)-7-(2-methylbutan-2-yl)-9-[4-[4-(4-octylphenyl)phenyl]butyl]fluorene
CID 123995996
1-N,4-N-bis(4-butylphenyl)-1-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine;2,7-dimethyl-9,9-dioctylfluorene
CID 90971481
7,7-bis(4-hexylphenyl)-5,9-dimethylbenzo[c]fluorene
CID 140661825
ethane;1-methyl-3-pentylbenzene
CID 143267779
1,3-di(tetradecyl)benzene
CID 91053224

Frequently Asked Questions

What is the IUPAC name of 4-[4-[9-(3-hexylphenyl)-4-isocyano-2,7-dimethylfluoren-9-yl]butyl]-1-N,2-N-dimethylbenzene-1,2-diamine?
The IUPAC name of 4-[4-[9-(3-hexylphenyl)-4-isocyano-2,7-dimethylfluoren-9-yl]butyl]-1-N,2-N-dimethylbenzene-1,2-diamine (CID 157482198) is 4-[4-[9-(3-hexylphenyl)-4-isocyano-2,7-dimethylfluoren-9-yl]butyl]-1-N,2-N-dimethylbenzene-1,2-diamine.
What is the SMILES notation for 4-[4-[9-(3-hexylphenyl)-4-isocyano-2,7-dimethylfluoren-9-yl]butyl]-1-N,2-N-dimethylbenzene-1,2-diamine?
The canonical SMILES for 4-[4-[9-(3-hexylphenyl)-4-isocyano-2,7-dimethylfluoren-9-yl]butyl]-1-N,2-N-dimethylbenzene-1,2-diamine is [C-]#[N+]c1cc(C)cc2c1-c1ccc(C)cc1C2(CCCCc1ccc(NC)c(NC)c1)c1cccc(CCCCCC)c1.
What is the InChIKey of 4-[4-[9-(3-hexylphenyl)-4-isocyano-2,7-dimethylfluoren-9-yl]butyl]-1-N,2-N-dimethylbenzene-1,2-diamine?
The InChIKey is QDIJVQVDCXQFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47N3/c1-7-8-9-10-14-30-16-13-17-32(26-30)40(22-12-11-15-31-19-21-36(41-4)37(27-31)42-5)34-23-28(2)18-20-33(34)39-35(40)24-29(3)25-38(39)43-6/h13,16-21,23-27,41-42H,7-12,14-15,22H2,1-5H3.
What are the key properties of 4-[4-[9-(3-hexylphenyl)-4-isocyano-2,7-dimethylfluoren-9-yl]butyl]-1-N,2-N-dimethylbenzene-1,2-diamine?
4-[4-[9-(3-hexylphenyl)-4-isocyano-2,7-dimethylfluoren-9-yl]butyl]-1-N,2-N-dimethylbenzene-1,2-diamine has a molecular weight of 569.84 g/mol, XLogP of 10.79, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[9-(3-hexylphenyl)-4-isocyano-2,7-dimethylfluoren-9-yl]butyl]-1-N,2-N-dimethylbenzene-1,2-diamine is sourced from PubChem (CID 157482198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).