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

C97H90N2 — CID 153294016

IUPACN-[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
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(-c3ccccc3)ccc2-c2ccc(-c3ccc(N(c4ccc(-c5ccc(N(c6ccc(-c7ccccc7)cc6)c6ccc7c(c6)CC7)cc5)cc4)c4ccc(-c5cccc(-c6ccccc6)c5)c(-c5ccccc5)c4)cc3)cc21
InChIInChI=1S/C97H90N2/c1-3-5-7-9-11-25-64-97(65-26-12-10-8-6-4-2)95-68-82(73-32-21-15-22-33-73)49-61-92(95)93-62-50-83(69-96(93)97)78-46-57-88(58-47-78)99(90-60-63-91(94(70-90)79-34-23-16-24-35-79)84-37-27-36-80(66-84)72-30-19-14-20-31-72)87-55-44-76(45-56-87)75-42-53-86(54-43-75)98(89-59-48-77-38-39-81(77)67-89)85-51-40-74(41-52-85)71-28-17-13-18-29-71/h13-24,27-37,40-63,66-70H,3-12,25-26,38-39,64-65H2,1-2H3
InChIKeyXOWOJCNASOIKFL-UHFFFAOYSA-N
MW1283.80 g/mol
LogP28.16
Rot. Bonds27

About 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

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 (PubChem CID 153294016) has the molecular formula C97H90N2 and a molecular weight of 1283.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID153294016
Molecular FormulaC97H90N2
Molecular Weight1283.80 g/mol
Exact Mass1282.71
IUPAC NameN-[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
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(-c3ccccc3)ccc2-c2ccc(-c3ccc(N(c4ccc(-c5ccc(N(c6ccc(-c7ccccc7)cc6)c6ccc7c(c6)CC7)cc5)cc4)c4ccc(-c5cccc(-c6ccccc6)c5)c(-c5ccccc5)c4)cc3)cc21
InChIInChI=1S/C97H90N2/c1-3-5-7-9-11-25-64-97(65-26-12-10-8-6-4-2)95-68-82(73-32-21-15-22-33-73)49-61-92(95)93-62-50-83(69-96(93)97)78-46-57-88(58-47-78)99(90-60-63-91(94(70-90)79-34-23-16-24-35-79)84-37-27-36-80(66-84)72-30-19-14-20-31-72)87-55-44-76(45-56-87)75-42-53-86(54-43-75)98(89-59-48-77-38-39-81(77)67-89)85-51-40-74(41-52-85)71-28-17-13-18-29-71/h13-24,27-37,40-63,66-70H,3-12,25-26,38-39,64-65H2,1-2H3
InChIKeyXOWOJCNASOIKFL-UHFFFAOYSA-N
XLogP28.16
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds27
Heavy Atoms99
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001283.80
LogP ≤ 528.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
9,9-dioctyl-2-N,7-N-diphenyl-2-N,7-N-bis[4-[4-[4-(3-phenylphenyl)-N-[4-(3-phenylphenyl)phenyl]anilino]phenyl]phenyl]fluorene-2,7-diamine
CID 59566452
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
N-[4-[9,9-dihexyl-7-[4-(N-(4-methylphenyl)anilino)phenyl]fluoren-2-yl]phenyl]-4-methyl-N-phenylaniline
CID 58251082
9,9-didodecyl-2,7-diphenylfluorene
CID 139911375
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
3-methyl-N-[4-[4-(4-methyl-N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]anilino)phenyl]phenyl]-N-phenylaniline
CID 23530066
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
2-N-[4-[9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-7-butan-2-ylfluoren-2-yl]phenyl]-7-N-[4-(9,9-dioctyl-7-phenylfluoren-2-yl)phenyl]-9,9-dioctyl-2-N,7-N-diphenylfluorene-2,7-diamine
CID 126630030
7-N-[4-[7-[9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-7-phenylfluoren-2-yl]-9,9-dioctylfluoren-2-yl]phenyl]-2-N-[4-(7-butan-2-yl-9,9-dioctylfluoren-2-yl)phenyl]-9,9-dioctyl-2-N,7-N-diphenylfluorene-2,7-diamine
CID 126630042
9,9-didodecyl-N-[4-(9H-fluoren-3-yl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine
CID 160836885
N-(4-bromophenyl)-7-[4-(4-bromo-N-(2-phenylphenyl)anilino)phenyl]-9,9-dioctyl-N-(3-phenylphenyl)fluoren-2-amine
CID 153435519

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCC1(CCCCCCCC)c2cc(-c3ccccc3)ccc2-c2ccc(-c3ccc(N(c4ccc(-c5ccc(N(c6ccc(-c7ccccc7)cc6)c6ccc7c(c6)CC7)cc5)cc4)c4ccc(-c5cccc(-c6ccccc6)c5)c(-c5ccccc5)c4)cc3)cc21.
What is the InChIKey of 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?
The InChIKey is XOWOJCNASOIKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C97H90N2/c1-3-5-7-9-11-25-64-97(65-26-12-10-8-6-4-2)95-68-82(73-32-21-15-22-33-73)49-61-92(95)93-62-50-83(69-96(93)97)78-46-57-88(58-47-78)99(90-60-63-91(94(70-90)79-34-23-16-24-35-79)84-37-27-36-80(66-84)72-30-19-14-20-31-72)87-55-44-76(45-56-87)75-42-53-86(54-43-75)98(89-59-48-77-38-39-81(77)67-89)85-51-40-74(41-52-85)71-28-17-13-18-29-71/h13-24,27-37,40-63,66-70H,3-12,25-26,38-39,64-65H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 1283.80 g/mol, XLogP of 28.16, 27 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 153294016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).