5-tert-butyl-3-N-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-1-N,3-N-bis(3-carbazol-9-ylphenyl)-1-N-(2,6-diphenylphenyl)benzene-1,3-diamine

C98H78N4 — CID 176815115

IUPAC5-tert-butyl-3-N-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-1-N,3-N-bis(3-carbazol-9-ylphenyl)-1-N-(2,6-diphenylphenyl)benzene-1,3-diamine
SMILESCC(C)(C)c1cc(N(c2cccc(-n3c4ccccc4c4ccccc43)c2)c2c(-c3ccccc3)cccc2-c2ccccc2)cc(N(c2cccc(-n3c4ccccc4c4ccccc43)c2)c2c(-c3cccc(-c4ccccc4)c3)cc(C(C)(C)C)cc2-c2cccc(-c3ccccc3)c2)c1
InChIInChI=1S/C98H78N4/c1-97(2,3)75-60-81(99(95-83(69-36-15-9-16-37-69)52-31-53-84(95)70-38-17-10-18-39-70)77-44-29-46-79(64-77)101-91-54-23-19-48-85(91)86-49-20-24-55-92(86)101)66-82(61-75)100(78-45-30-47-80(65-78)102-93-56-25-21-50-87(93)88-51-22-26-57-94(88)102)96-89(73-42-27-40-71(58-73)67-32-11-7-12-33-67)62-76(98(4,5)6)63-90(96)74-43-28-41-72(59-74)68-34-13-8-14-35-68/h7-66H,1-6H3
InChIKeyOONMWCDPYKZSCB-UHFFFAOYSA-N
MW1311.73 g/mol
LogP27.42
Rot. Bonds14

About 5-tert-butyl-3-N-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-1-N,3-N-bis(3-carbazol-9-ylphenyl)-1-N-(2,6-diphenylphenyl)benzene-1,3-diamine

5-tert-butyl-3-N-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-1-N,3-N-bis(3-carbazol-9-ylphenyl)-1-N-(2,6-diphenylphenyl)benzene-1,3-diamine (PubChem CID 176815115) has the molecular formula C98H78N4 and a molecular weight of 1311.73 g/mol. Its IUPAC name is 5-tert-butyl-3-N-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-1-N,3-N-bis(3-carbazol-9-ylphenyl)-1-N-(2,6-diphenylphenyl)benzene-1,3-diamine.

Molecular Properties

Compound Name5-tert-butyl-3-N-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-1-N,3-N-bis(3-carbazol-9-ylphenyl)-1-N-(2,6-diphenylphenyl)benzene-1,3-diamine
PubChem CID176815115
Molecular FormulaC98H78N4
Molecular Weight1311.73 g/mol
Exact Mass1310.62
IUPAC Name5-tert-butyl-3-N-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-1-N,3-N-bis(3-carbazol-9-ylphenyl)-1-N-(2,6-diphenylphenyl)benzene-1,3-diamine
SMILESCC(C)(C)c1cc(N(c2cccc(-n3c4ccccc4c4ccccc43)c2)c2c(-c3ccccc3)cccc2-c2ccccc2)cc(N(c2cccc(-n3c4ccccc4c4ccccc43)c2)c2c(-c3cccc(-c4ccccc4)c3)cc(C(C)(C)C)cc2-c2cccc(-c3ccccc3)c2)c1
InChIInChI=1S/C98H78N4/c1-97(2,3)75-60-81(99(95-83(69-36-15-9-16-37-69)52-31-53-84(95)70-38-17-10-18-39-70)77-44-29-46-79(64-77)101-91-54-23-19-48-85(91)86-49-20-24-55-92(86)101)66-82(61-75)100(78-45-30-47-80(65-78)102-93-56-25-21-50-87(93)88-51-22-26-57-94(88)102)96-89(73-42-27-40-71(58-73)67-32-11-7-12-33-67)62-76(98(4,5)6)63-90(96)74-43-28-41-72(59-74)68-34-13-8-14-35-68/h7-66H,1-6H3
InChIKeyOONMWCDPYKZSCB-UHFFFAOYSA-N
XLogP27.42
TPSA16.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms102
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001311.73
LogP ≤ 527.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-tert-butyl-1-N,3-N-bis(3-carbazol-9-ylphenyl)-1-N,3-N-bis[2-phenyl-6-(3-phenylphenyl)phenyl]benzene-1,3-diamine
CID 176815097
5-tert-butyl-1-N,3-N-bis(4-tert-butyl-2,6-diphenylphenyl)-1-N-(3-tert-butylphenyl)-3-N-(9-phenylcarbazol-3-yl)benzene-1,3-diamine
CID 177082488
5-tert-butyl-3-N-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-1-N-(4-tert-butyl-2,6-diphenylphenyl)-1-N-[4-(3,5-diphenylphenyl)phenyl]-3-N-[3-(1,2,3,4,5,7,8-heptadeuterio-6-phenylcarbazol-9-yl)phenyl]benzene-1,3-diamine
CID 177078383
4-tert-butyl-N-(3-tert-butylphenyl)-N-(3-chlorophenyl)-2-[3-[9-(3,5-ditert-butylphenyl)carbazol-3-yl]phenyl]-6-phenylaniline
CID 177107569
5-tert-butyl-3-N-[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]-3-N-[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-1-N-(3,5-diphenylphenyl)-1-N-(9,9'-spirobi[fluorene]-3-yl)benzene-1,3-diamine
CID 169076673
1-N,3-N-bis[4-tert-butyl-2-phenyl-6-(3-phenylphenyl)phenyl]-5-dibenzofuran-2-yl-1-N,3-N-bis[3-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]benzene-1,3-diamine
CID 171730459
3-N-[2,4-bis(3-carbazol-9-ylphenoxy)phenyl]-5-tert-butyl-1-N,3-N-bis(4-tert-butyl-2,6-diphenylphenyl)-1-N-(4-phenylphenyl)benzene-1,3-diamine
CID 177099341
N-[2,6-bis(3-phenylphenyl)phenyl]-N-(3-chloro-5-phenylphenyl)-9-phenylcarbazol-3-amine
CID 176811982
N,3,5-triphenyl-N-[3-[2-[9-(3-phenylphenyl)carbazol-3-yl]phenyl]phenyl]aniline
CID 118103160
5-chloro-1-N-[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-1-N,3-N-bis(2,6-diphenylphenyl)-3-N-(3-iodophenyl)benzene-1,3-diamine
CID 169076568
N-[3-tert-butyl-5-[[2-(3,5-diphenylphenyl)-6-phenylphenyl]-[3-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]methyl]phenyl]-2-(3,5-diphenylphenyl)-N-[3-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-6-phenylaniline
CID 171730397
3-N-(3-carbazol-9-ylphenyl)-1-N,1-N,3-N,5-N,5-N-pentakis-phenylbenzene-1,3,5-triamine
CID 90061335

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-N-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-1-N,3-N-bis(3-carbazol-9-ylphenyl)-1-N-(2,6-diphenylphenyl)benzene-1,3-diamine?
The IUPAC name of 5-tert-butyl-3-N-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-1-N,3-N-bis(3-carbazol-9-ylphenyl)-1-N-(2,6-diphenylphenyl)benzene-1,3-diamine (CID 176815115) is 5-tert-butyl-3-N-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-1-N,3-N-bis(3-carbazol-9-ylphenyl)-1-N-(2,6-diphenylphenyl)benzene-1,3-diamine.
What is the SMILES notation for 5-tert-butyl-3-N-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-1-N,3-N-bis(3-carbazol-9-ylphenyl)-1-N-(2,6-diphenylphenyl)benzene-1,3-diamine?
The canonical SMILES for 5-tert-butyl-3-N-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-1-N,3-N-bis(3-carbazol-9-ylphenyl)-1-N-(2,6-diphenylphenyl)benzene-1,3-diamine is CC(C)(C)c1cc(N(c2cccc(-n3c4ccccc4c4ccccc43)c2)c2c(-c3ccccc3)cccc2-c2ccccc2)cc(N(c2cccc(-n3c4ccccc4c4ccccc43)c2)c2c(-c3cccc(-c4ccccc4)c3)cc(C(C)(C)C)cc2-c2cccc(-c3ccccc3)c2)c1.
What is the InChIKey of 5-tert-butyl-3-N-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-1-N,3-N-bis(3-carbazol-9-ylphenyl)-1-N-(2,6-diphenylphenyl)benzene-1,3-diamine?
The InChIKey is OONMWCDPYKZSCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H78N4/c1-97(2,3)75-60-81(99(95-83(69-36-15-9-16-37-69)52-31-53-84(95)70-38-17-10-18-39-70)77-44-29-46-79(64-77)101-91-54-23-19-48-85(91)86-49-20-24-55-92(86)101)66-82(61-75)100(78-45-30-47-80(65-78)102-93-56-25-21-50-87(93)88-51-22-26-57-94(88)102)96-89(73-42-27-40-71(58-73)67-32-11-7-12-33-67)62-76(98(4,5)6)63-90(96)74-43-28-41-72(59-74)68-34-13-8-14-35-68/h7-66H,1-6H3.
What are the key properties of 5-tert-butyl-3-N-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-1-N,3-N-bis(3-carbazol-9-ylphenyl)-1-N-(2,6-diphenylphenyl)benzene-1,3-diamine?
5-tert-butyl-3-N-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-1-N,3-N-bis(3-carbazol-9-ylphenyl)-1-N-(2,6-diphenylphenyl)benzene-1,3-diamine has a molecular weight of 1311.73 g/mol, XLogP of 27.42, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-N-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-1-N,3-N-bis(3-carbazol-9-ylphenyl)-1-N-(2,6-diphenylphenyl)benzene-1,3-diamine is sourced from PubChem (CID 176815115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).