1-N,3-N-bis(4-tert-butyl-2,6-diphenylphenyl)-5-(9-phenylfluoren-9-yl)-1-N,3-N-bis(4-phenylphenyl)benzene-1,3-diamine

C93H76N2 — CID 170245382

IUPAC1-N,3-N-bis(4-tert-butyl-2,6-diphenylphenyl)-5-(9-phenylfluoren-9-yl)-1-N,3-N-bis(4-phenylphenyl)benzene-1,3-diamine
SMILESCC(C)(C)c1cc(-c2ccccc2)c(N(c2ccc(-c3ccccc3)cc2)c2cc(N(c3ccc(-c4ccccc4)cc3)c3c(-c4ccccc4)cc(C(C)(C)C)cc3-c3ccccc3)cc(C3(c4ccccc4)c4ccccc4-c4ccccc43)c2)c(-c2ccccc2)c1
InChIInChI=1S/C93H76N2/c1-91(2,3)74-60-83(69-36-18-9-19-37-69)89(84(61-74)70-38-20-10-21-39-70)94(77-54-50-67(51-55-77)65-32-14-7-15-33-65)79-58-76(93(73-44-26-13-27-45-73)87-48-30-28-46-81(87)82-47-29-31-49-88(82)93)59-80(64-79)95(78-56-52-68(53-57-78)66-34-16-8-17-35-66)90-85(71-40-22-11-23-41-71)62-75(92(4,5)6)63-86(90)72-42-24-12-25-43-72/h7-64H,1-6H3
InChIKeyYDJJTKOXMBUVQK-UHFFFAOYSA-N
MW1221.65 g/mol
LogP25.59
Rot. Bonds14

About 1-N,3-N-bis(4-tert-butyl-2,6-diphenylphenyl)-5-(9-phenylfluoren-9-yl)-1-N,3-N-bis(4-phenylphenyl)benzene-1,3-diamine

1-N,3-N-bis(4-tert-butyl-2,6-diphenylphenyl)-5-(9-phenylfluoren-9-yl)-1-N,3-N-bis(4-phenylphenyl)benzene-1,3-diamine (PubChem CID 170245382) has the molecular formula C93H76N2 and a molecular weight of 1221.65 g/mol. Its IUPAC name is 1-N,3-N-bis(4-tert-butyl-2,6-diphenylphenyl)-5-(9-phenylfluoren-9-yl)-1-N,3-N-bis(4-phenylphenyl)benzene-1,3-diamine.

Molecular Properties

Compound Name1-N,3-N-bis(4-tert-butyl-2,6-diphenylphenyl)-5-(9-phenylfluoren-9-yl)-1-N,3-N-bis(4-phenylphenyl)benzene-1,3-diamine
PubChem CID170245382
Molecular FormulaC93H76N2
Molecular Weight1221.65 g/mol
Exact Mass1220.60
IUPAC Name1-N,3-N-bis(4-tert-butyl-2,6-diphenylphenyl)-5-(9-phenylfluoren-9-yl)-1-N,3-N-bis(4-phenylphenyl)benzene-1,3-diamine
SMILESCC(C)(C)c1cc(-c2ccccc2)c(N(c2ccc(-c3ccccc3)cc2)c2cc(N(c3ccc(-c4ccccc4)cc3)c3c(-c4ccccc4)cc(C(C)(C)C)cc3-c3ccccc3)cc(C3(c4ccccc4)c4ccccc4-c4ccccc43)c2)c(-c2ccccc2)c1
InChIInChI=1S/C93H76N2/c1-91(2,3)74-60-83(69-36-18-9-19-37-69)89(84(61-74)70-38-20-10-21-39-70)94(77-54-50-67(51-55-77)65-32-14-7-15-33-65)79-58-76(93(73-44-26-13-27-45-73)87-48-30-28-46-81(87)82-47-29-31-49-88(82)93)59-80(64-79)95(78-56-52-68(53-57-78)66-34-16-8-17-35-66)90-85(71-40-22-11-23-41-71)62-75(92(4,5)6)63-86(90)72-42-24-12-25-43-72/h7-64H,1-6H3
InChIKeyYDJJTKOXMBUVQK-UHFFFAOYSA-N
XLogP25.59
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms95
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001221.65
LogP ≤ 525.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-N,3-N-bis[4-tert-butyl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5-(9-phenylfluoren-9-yl)-1-N,3-N-bis(4-phenylphenyl)benzene-1,3-diamine
CID 169282157
1-N,3-N-diphenyl-5-(9-phenylfluoren-9-yl)-1-N,3-N-bis(4-phenylphenyl)benzene-1,3-diamine
CID 130266146
9-(4-tert-butylphenyl)-N-[9-(4-tert-butylphenyl)-9-phenylfluoren-2-yl]-9-phenyl-N-[4-(4-phenylphenyl)phenyl]fluoren-2-amine
CID 177067003
N-phenyl-3-(9-phenylfluoren-9-yl)-N-(4-phenylphenyl)aniline
CID 59601209
N-(2,6-dimethyl-4-phenylphenyl)-9,9-diphenyl-N-(4-phenylphenyl)fluoren-2-amine
CID 118298346
N-[4-(9,9-diphenylfluoren-3-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 118155143
3,5-diphenyl-N-[3-(9-phenylfluoren-9-yl)phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline;3-(9-phenylfluoren-9-yl)-N,N-bis[4-(3-phenylphenyl)phenyl]aniline;N-[3-(9-phenylfluoren-9-yl)phenyl]-3-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 159530937
N,9,9-triphenyl-N-(4-phenylphenyl)fluoren-2-amine
CID 86198899
N-(9,9-diphenylfluoren-2-yl)-9,9-diphenyl-N-[4-(2-phenylphenyl)phenyl]fluoren-2-amine
CID 118298160
9,9-diphenyl-N-[4-(9-phenylfluoren-9-yl)phenyl]-N-[4-(4-phenylphenyl)phenyl]fluoren-2-amine
CID 121464320
N-(9,9-diphenylfluoren-2-yl)-9,9-dimethyl-N-(2,4,6-triphenylphenyl)fluoren-2-amine
CID 155181804
N-[9-(4-tert-butylphenyl)-9-phenylfluoren-2-yl]-9-phenyl-N-(4-phenylphenyl)-9-(4-propan-2-ylphenyl)fluoren-2-amine
CID 177067063

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis(4-tert-butyl-2,6-diphenylphenyl)-5-(9-phenylfluoren-9-yl)-1-N,3-N-bis(4-phenylphenyl)benzene-1,3-diamine?
The IUPAC name of 1-N,3-N-bis(4-tert-butyl-2,6-diphenylphenyl)-5-(9-phenylfluoren-9-yl)-1-N,3-N-bis(4-phenylphenyl)benzene-1,3-diamine (CID 170245382) is 1-N,3-N-bis(4-tert-butyl-2,6-diphenylphenyl)-5-(9-phenylfluoren-9-yl)-1-N,3-N-bis(4-phenylphenyl)benzene-1,3-diamine.
What is the SMILES notation for 1-N,3-N-bis(4-tert-butyl-2,6-diphenylphenyl)-5-(9-phenylfluoren-9-yl)-1-N,3-N-bis(4-phenylphenyl)benzene-1,3-diamine?
The canonical SMILES for 1-N,3-N-bis(4-tert-butyl-2,6-diphenylphenyl)-5-(9-phenylfluoren-9-yl)-1-N,3-N-bis(4-phenylphenyl)benzene-1,3-diamine is CC(C)(C)c1cc(-c2ccccc2)c(N(c2ccc(-c3ccccc3)cc2)c2cc(N(c3ccc(-c4ccccc4)cc3)c3c(-c4ccccc4)cc(C(C)(C)C)cc3-c3ccccc3)cc(C3(c4ccccc4)c4ccccc4-c4ccccc43)c2)c(-c2ccccc2)c1.
What is the InChIKey of 1-N,3-N-bis(4-tert-butyl-2,6-diphenylphenyl)-5-(9-phenylfluoren-9-yl)-1-N,3-N-bis(4-phenylphenyl)benzene-1,3-diamine?
The InChIKey is YDJJTKOXMBUVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C93H76N2/c1-91(2,3)74-60-83(69-36-18-9-19-37-69)89(84(61-74)70-38-20-10-21-39-70)94(77-54-50-67(51-55-77)65-32-14-7-15-33-65)79-58-76(93(73-44-26-13-27-45-73)87-48-30-28-46-81(87)82-47-29-31-49-88(82)93)59-80(64-79)95(78-56-52-68(53-57-78)66-34-16-8-17-35-66)90-85(71-40-22-11-23-41-71)62-75(92(4,5)6)63-86(90)72-42-24-12-25-43-72/h7-64H,1-6H3.
What are the key properties of 1-N,3-N-bis(4-tert-butyl-2,6-diphenylphenyl)-5-(9-phenylfluoren-9-yl)-1-N,3-N-bis(4-phenylphenyl)benzene-1,3-diamine?
1-N,3-N-bis(4-tert-butyl-2,6-diphenylphenyl)-5-(9-phenylfluoren-9-yl)-1-N,3-N-bis(4-phenylphenyl)benzene-1,3-diamine has a molecular weight of 1221.65 g/mol, XLogP of 25.59, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-bis(4-tert-butyl-2,6-diphenylphenyl)-5-(9-phenylfluoren-9-yl)-1-N,3-N-bis(4-phenylphenyl)benzene-1,3-diamine is sourced from PubChem (CID 170245382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).