3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-[4-(9,9-dihexyl-7-methylfluoren-2-yl)phenyl]-N-methylaniline

C47H53N — CID 58250969

IUPAC3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-[4-(9,9-dihexyl-7-methylfluoren-2-yl)phenyl]-N-methylaniline
SMILESCCCCCCC1(CCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(N(C)c4cccc(-c5ccc6c(c5)CC6)c4)cc3)cc21
InChIInChI=1S/C47H53N/c1-5-7-9-11-28-47(29-12-10-8-6-2)45-30-34(3)16-26-43(45)44-27-23-40(33-46(44)47)36-21-24-41(25-22-36)48(4)42-15-13-14-37(32-42)39-20-18-35-17-19-38(35)31-39/h13-16,18,20-27,30-33H,5-12,17,19,28-29H2,1-4H3
InChIKeyKTAMGSQTVZVJTL-UHFFFAOYSA-N
MW631.95 g/mol
LogP13.40
Rot. Bonds14

About 3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-[4-(9,9-dihexyl-7-methylfluoren-2-yl)phenyl]-N-methylaniline

3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-[4-(9,9-dihexyl-7-methylfluoren-2-yl)phenyl]-N-methylaniline (PubChem CID 58250969) has the molecular formula C47H53N and a molecular weight of 631.95 g/mol. Its IUPAC name is 3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-[4-(9,9-dihexyl-7-methylfluoren-2-yl)phenyl]-N-methylaniline.

Molecular Properties

Compound Name3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-[4-(9,9-dihexyl-7-methylfluoren-2-yl)phenyl]-N-methylaniline
PubChem CID58250969
Molecular FormulaC47H53N
Molecular Weight631.95 g/mol
Exact Mass631.42
IUPAC Name3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-[4-(9,9-dihexyl-7-methylfluoren-2-yl)phenyl]-N-methylaniline
SMILESCCCCCCC1(CCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(N(C)c4cccc(-c5ccc6c(c5)CC6)c4)cc3)cc21
InChIInChI=1S/C47H53N/c1-5-7-9-11-28-47(29-12-10-8-6-2)45-30-34(3)16-26-43(45)44-27-23-40(33-46(44)47)36-21-24-41(25-22-36)48(4)42-15-13-14-37(32-42)39-20-18-35-17-19-38(35)31-39/h13-16,18,20-27,30-33H,5-12,17,19,28-29H2,1-4H3
InChIKeyKTAMGSQTVZVJTL-UHFFFAOYSA-N
XLogP13.40
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.95
LogP ≤ 513.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-6,6,12,12-tetrahexyl-8-methyl-N-phenylindeno[1,2-b]fluoren-2-amine
CID 71009487
9,9-dihexyl-N,7-dimethyl-N-phenylfluoren-2-amine
CID 58151350
N-[4-[4-[N-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]anilino]phenyl]phenyl]-9,9-dihexyl-N-phenylfluoren-2-amine
CID 58389511
3-methyl-N-[4-[4-(4-methyl-N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]anilino)phenyl]phenyl]-N-phenylaniline
CID 23530066
N-[4-[9,9-dihexyl-7-[4-(N-(4-methylphenyl)anilino)phenyl]fluoren-2-yl]phenyl]-4-methyl-N-phenylaniline
CID 58251082
4-[9,9-dihexyl-7-(4-methylphenyl)fluoren-2-yl]-N,N-dimethylaniline
CID 143848347
3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-[4-[3-[3-(4-methylphenyl)phenyl]phenyl]phenyl]-N-phenylaniline;9,9-dihexyl-N-methyl-N-[4-[3-[3-[4-(N-phenylanilino)phenyl]phenyl]phenyl]phenyl]fluoren-2-amine;2-N-[(3Z)-hexa-1,3,5-trien-2-yl]-9,9-dihexyl-2-N,7-N-diphenyl-7-N-[4-[4-(N-phenylanilino)phenyl]phenyl]fluorene-2,7-diamine;N-methyl-4-[3-[3-(4-methylphenyl)phenyl]phenyl]-N-phenylaniline
CID 162196156
N-[4-[10-[4-(N-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]anilino)phenyl]anthracen-9-yl]phenyl]-9,9-dihexyl-N-[4-[10-(4-methylphenyl)anthracen-9-yl]phenyl]fluoren-2-amine
CID 89393937
N-(9,9-dihexylfluoren-2-yl)-9,9-dihexyl-N,7-dimethylfluoren-2-amine
CID 58151400
N-[4-[9,9-dihexyl-7-[4-(N-methyl-4-propan-2-ylanilino)phenyl]fluoren-2-yl]phenyl]-9,9-dihexyl-7-methyl-N-(4-propan-2-ylphenyl)fluoren-2-amine
CID 58251074
2-(9-butyl-7-methyl-9-octylfluoren-2-yl)-7-methyl-9,9-dioctylfluorene
CID 155791402
N-[4-[4-[4-(9,9-dioctyl-7-phenylfluoren-2-yl)-N-[3-phenyl-4-(3-phenylphenyl)phenyl]anilino]phenyl]phenyl]-N-(4-phenylphenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine
CID 153294016

Frequently Asked Questions

What is the IUPAC name of 3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-[4-(9,9-dihexyl-7-methylfluoren-2-yl)phenyl]-N-methylaniline?
The IUPAC name of 3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-[4-(9,9-dihexyl-7-methylfluoren-2-yl)phenyl]-N-methylaniline (CID 58250969) is 3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-[4-(9,9-dihexyl-7-methylfluoren-2-yl)phenyl]-N-methylaniline.
What is the SMILES notation for 3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-[4-(9,9-dihexyl-7-methylfluoren-2-yl)phenyl]-N-methylaniline?
The canonical SMILES for 3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-[4-(9,9-dihexyl-7-methylfluoren-2-yl)phenyl]-N-methylaniline is CCCCCCC1(CCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(N(C)c4cccc(-c5ccc6c(c5)CC6)c4)cc3)cc21.
What is the InChIKey of 3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-[4-(9,9-dihexyl-7-methylfluoren-2-yl)phenyl]-N-methylaniline?
The InChIKey is KTAMGSQTVZVJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H53N/c1-5-7-9-11-28-47(29-12-10-8-6-2)45-30-34(3)16-26-43(45)44-27-23-40(33-46(44)47)36-21-24-41(25-22-36)48(4)42-15-13-14-37(32-42)39-20-18-35-17-19-38(35)31-39/h13-16,18,20-27,30-33H,5-12,17,19,28-29H2,1-4H3.
What are the key properties of 3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-[4-(9,9-dihexyl-7-methylfluoren-2-yl)phenyl]-N-methylaniline?
3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-[4-(9,9-dihexyl-7-methylfluoren-2-yl)phenyl]-N-methylaniline has a molecular weight of 631.95 g/mol, XLogP of 13.40, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-[4-(9,9-dihexyl-7-methylfluoren-2-yl)phenyl]-N-methylaniline is sourced from PubChem (CID 58250969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).