4-[4-(4-butyl-N-[4-(N-(4-butylphenyl)-4-methylanilino)phenyl]anilino)phenyl]benzaldehyde;4-(7-methyl-9,9-dioctylfluoren-2-yl)benzaldehyde

C83H94N2O2 — CID 91409805

IUPAC4-[4-(4-butyl-N-[4-(N-(4-butylphenyl)-4-methylanilino)phenyl]anilino)phenyl]benzaldehyde;4-(7-methyl-9,9-dioctylfluoren-2-yl)benzaldehyde
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(C=O)cc3)cc21.CCCCc1ccc(N(c2ccc(C)cc2)c2ccc(N(c3ccc(CCCC)cc3)c3ccc(-c4ccc(C=O)cc4)cc3)cc2)cc1
InChIInChI=1S/C46H46N2O.C37H48O/c1-4-6-8-36-14-24-42(25-15-36)47(41-22-10-35(3)11-23-41)45-30-32-46(33-31-45)48(43-26-16-37(17-27-43)9-7-5-2)44-28-20-40(21-29-44)39-18-12-38(34-49)13-19-39;1-4-6-8-10-12-14-24-37(25-15-13-11-9-7-5-2)35-26-29(3)16-22-33(35)34-23-21-32(27-36(34)37)31-19-17-30(28-38)18-20-31/h10-34H,4-9H2,1-3H3;16-23,26-28H,4-15,24-25H2,1-3H3
InChIKeyKMIJYQOUGCYJHC-UHFFFAOYSA-N
MW1151.68 g/mol
LogP24.34
Rot. Bonds30

About 4-[4-(4-butyl-N-[4-(N-(4-butylphenyl)-4-methylanilino)phenyl]anilino)phenyl]benzaldehyde;4-(7-methyl-9,9-dioctylfluoren-2-yl)benzaldehyde

4-[4-(4-butyl-N-[4-(N-(4-butylphenyl)-4-methylanilino)phenyl]anilino)phenyl]benzaldehyde;4-(7-methyl-9,9-dioctylfluoren-2-yl)benzaldehyde (PubChem CID 91409805) has the molecular formula C83H94N2O2 and a molecular weight of 1151.68 g/mol. Its IUPAC name is 4-[4-(4-butyl-N-[4-(N-(4-butylphenyl)-4-methylanilino)phenyl]anilino)phenyl]benzaldehyde;4-(7-methyl-9,9-dioctylfluoren-2-yl)benzaldehyde.

Molecular Properties

Compound Name4-[4-(4-butyl-N-[4-(N-(4-butylphenyl)-4-methylanilino)phenyl]anilino)phenyl]benzaldehyde;4-(7-methyl-9,9-dioctylfluoren-2-yl)benzaldehyde
PubChem CID91409805
Molecular FormulaC83H94N2O2
Molecular Weight1151.68 g/mol
Exact Mass1150.73
IUPAC Name4-[4-(4-butyl-N-[4-(N-(4-butylphenyl)-4-methylanilino)phenyl]anilino)phenyl]benzaldehyde;4-(7-methyl-9,9-dioctylfluoren-2-yl)benzaldehyde
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(C=O)cc3)cc21.CCCCc1ccc(N(c2ccc(C)cc2)c2ccc(N(c3ccc(CCCC)cc3)c3ccc(-c4ccc(C=O)cc4)cc3)cc2)cc1
InChIInChI=1S/C46H46N2O.C37H48O/c1-4-6-8-36-14-24-42(25-15-36)47(41-22-10-35(3)11-23-41)45-30-32-46(33-31-45)48(43-26-16-37(17-27-43)9-7-5-2)44-28-20-40(21-29-44)39-18-12-38(34-49)13-19-39;1-4-6-8-10-12-14-24-37(25-15-13-11-9-7-5-2)35-26-29(3)16-22-33(35)34-23-21-32(27-36(34)37)31-19-17-30(28-38)18-20-31/h10-34H,4-9H2,1-3H3;16-23,26-28H,4-15,24-25H2,1-3H3
InChIKeyKMIJYQOUGCYJHC-UHFFFAOYSA-N
XLogP24.34
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001151.68
LogP ≤ 524.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
1-N,4-N-bis(4-butylphenyl)-1-N-[4-(2',3',6',7,7'-pentamethyl-9,9'-spirobi[fluorene]-2-yl)phenyl]-4-N-[4-[2,3,6,7-tetramethyl-7'-(9-methyl-11,11,12,12-tetraoctylindeno[2,1-a]fluoren-2-yl)-9,9'-spirobi[fluorene]-2'-yl]phenyl]benzene-1,4-diamine
CID 58668861
N-[4-[9,9-dihexyl-7-[4-(N-(4-methylphenyl)anilino)phenyl]fluoren-2-yl]phenyl]-4-methyl-N-phenylaniline
CID 58251082
7-[7-(7-formyl-9,9-dihexylfluoren-2-yl)-9,9-dihexylfluoren-2-yl]-9,9-dihexylfluorene-2-carbaldehyde
CID 23624923
2,8-dimethyl-12,12-dioctyl-6,6-bis(4-octylphenyl)indeno[1,2-b]fluorene;1-N,1-N,4-N,4-N-tetrakis(4-methylphenyl)benzene-1,4-diamine
CID 91342827
3-methyl-N-[4-[4-(4-methyl-N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]anilino)phenyl]phenyl]-N-phenylaniline
CID 23530066
9,9-bis[(4-ethenylphenyl)methyl]-2-methyl-7-(7-methyl-9,9-dioctylfluoren-2-yl)fluorene
CID 59687234
2-(9-butyl-7-methyl-9-octylfluoren-2-yl)-7-methyl-9,9-dioctylfluorene
CID 155791402
4-(7-bromo-9,9-dioctylfluoren-2-yl)benzaldehyde
CID 169223631
N-[4-(9,9-didodecyl-7-methylfluoren-2-yl)phenyl]-N-[4-[9-[3-[4-(4-hexylphenyl)phenyl]phenyl]carbazol-3-yl]phenyl]-4-methylaniline
CID 170261213
4-[9,9-dihexyl-7-(4-methylphenyl)fluoren-2-yl]-N,N-dimethylaniline
CID 143848347
4-butyl-N-[4-[4-(4-butyl-N-[4-(3-methylpentan-3-yl)phenyl]anilino)phenyl]phenyl]-N-[4-[7-(3-methylpentan-3-yl)-9,9-dioctylfluoren-2-yl]phenyl]aniline
CID 89206030

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-butyl-N-[4-(N-(4-butylphenyl)-4-methylanilino)phenyl]anilino)phenyl]benzaldehyde;4-(7-methyl-9,9-dioctylfluoren-2-yl)benzaldehyde?
The IUPAC name of 4-[4-(4-butyl-N-[4-(N-(4-butylphenyl)-4-methylanilino)phenyl]anilino)phenyl]benzaldehyde;4-(7-methyl-9,9-dioctylfluoren-2-yl)benzaldehyde (CID 91409805) is 4-[4-(4-butyl-N-[4-(N-(4-butylphenyl)-4-methylanilino)phenyl]anilino)phenyl]benzaldehyde;4-(7-methyl-9,9-dioctylfluoren-2-yl)benzaldehyde.
What is the SMILES notation for 4-[4-(4-butyl-N-[4-(N-(4-butylphenyl)-4-methylanilino)phenyl]anilino)phenyl]benzaldehyde;4-(7-methyl-9,9-dioctylfluoren-2-yl)benzaldehyde?
The canonical SMILES for 4-[4-(4-butyl-N-[4-(N-(4-butylphenyl)-4-methylanilino)phenyl]anilino)phenyl]benzaldehyde;4-(7-methyl-9,9-dioctylfluoren-2-yl)benzaldehyde is CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(C=O)cc3)cc21.CCCCc1ccc(N(c2ccc(C)cc2)c2ccc(N(c3ccc(CCCC)cc3)c3ccc(-c4ccc(C=O)cc4)cc3)cc2)cc1.
What is the InChIKey of 4-[4-(4-butyl-N-[4-(N-(4-butylphenyl)-4-methylanilino)phenyl]anilino)phenyl]benzaldehyde;4-(7-methyl-9,9-dioctylfluoren-2-yl)benzaldehyde?
The InChIKey is KMIJYQOUGCYJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H46N2O.C37H48O/c1-4-6-8-36-14-24-42(25-15-36)47(41-22-10-35(3)11-23-41)45-30-32-46(33-31-45)48(43-26-16-37(17-27-43)9-7-5-2)44-28-20-40(21-29-44)39-18-12-38(34-49)13-19-39;1-4-6-8-10-12-14-24-37(25-15-13-11-9-7-5-2)35-26-29(3)16-22-33(35)34-23-21-32(27-36(34)37)31-19-17-30(28-38)18-20-31/h10-34H,4-9H2,1-3H3;16-23,26-28H,4-15,24-25H2,1-3H3.
What are the key properties of 4-[4-(4-butyl-N-[4-(N-(4-butylphenyl)-4-methylanilino)phenyl]anilino)phenyl]benzaldehyde;4-(7-methyl-9,9-dioctylfluoren-2-yl)benzaldehyde?
4-[4-(4-butyl-N-[4-(N-(4-butylphenyl)-4-methylanilino)phenyl]anilino)phenyl]benzaldehyde;4-(7-methyl-9,9-dioctylfluoren-2-yl)benzaldehyde has a molecular weight of 1151.68 g/mol, XLogP of 24.34, 30 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-butyl-N-[4-(N-(4-butylphenyl)-4-methylanilino)phenyl]anilino)phenyl]benzaldehyde;4-(7-methyl-9,9-dioctylfluoren-2-yl)benzaldehyde is sourced from PubChem (CID 91409805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).