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

C107H79N3 — CID 171730397

IUPACN-[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
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1cccc(C(c2cc(N(c3cccc(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c54)c3)c3c(-c4ccccc4)cccc3-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)cc(C(C)(C)C)c2)c2c(-c3ccccc3)cccc2-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)c1
InChIInChI=1S/C107H79N3/c1-107(2,3)87-68-86(104(79-46-30-47-88(69-79)109-100-58-26-22-50-96(100)97-51-23-27-59-101(97)109)105-92(77-42-18-8-19-43-77)54-32-55-93(105)84-64-80(73-34-10-4-11-35-73)62-81(65-84)74-36-12-5-13-37-74)70-91(71-87)108(89-48-31-49-90(72-89)110-102-60-28-24-52-98(102)99-53-25-29-61-103(99)110)106-94(78-44-20-9-21-45-78)56-33-57-95(106)85-66-82(75-38-14-6-15-39-75)63-83(67-85)76-40-16-7-17-41-76/h4-72,104H,1-3H3/i22D,23D,24D,25D,26D,27D,28D,29D,50D,51D,52D,53D,58D,59D,60D,61D
InChIKeyIVRDJCOWCAEIFH-USVCEEIBSA-N
MW1422.93 g/mol
LogP29.16
Rot. Bonds16

About 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

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 (PubChem CID 171730397) has the molecular formula C107H79N3 and a molecular weight of 1422.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID171730397
Molecular FormulaC107H79N3
Molecular Weight1422.93 g/mol
Exact Mass1421.73
IUPAC NameN-[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
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1cccc(C(c2cc(N(c3cccc(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c54)c3)c3c(-c4ccccc4)cccc3-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)cc(C(C)(C)C)c2)c2c(-c3ccccc3)cccc2-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)c1
InChIInChI=1S/C107H79N3/c1-107(2,3)87-68-86(104(79-46-30-47-88(69-79)109-100-58-26-22-50-96(100)97-51-23-27-59-101(97)109)105-92(77-42-18-8-19-43-77)54-32-55-93(105)84-64-80(73-34-10-4-11-35-73)62-81(65-84)74-36-12-5-13-37-74)70-91(71-87)108(89-48-31-49-90(72-89)110-102-60-28-24-52-98(102)99-53-25-29-61-103(99)110)106-94(78-44-20-9-21-45-78)56-33-57-95(106)85-66-82(75-38-14-6-15-39-75)63-83(67-85)76-40-16-7-17-41-76/h4-72,104H,1-3H3/i22D,23D,24D,25D,26D,27D,28D,29D,50D,51D,52D,53D,58D,59D,60D,61D
InChIKeyIVRDJCOWCAEIFH-USVCEEIBSA-N
XLogP29.16
TPSA13.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms110
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001422.93
LogP ≤ 529.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
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
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
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-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
4-tert-butyl-N-[3-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-2,6-bis(3-phenylphenyl)aniline
CID 172518472
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-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
8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-11-(4-tert-butylphenyl)-3,4,18,19-tetradeuterio-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 171423574
11-tert-butyl-8,14-bis[2-(3-tert-butylphenyl)-6-(3-tert-butyl-5-phenylphenyl)phenyl]-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 171730451
1-N-[4-[4-(N-[4-[bis(3-methylphenyl)methyl]phenyl]anilino)phenyl]phenyl]-4-N,4-N-bis(3-methylphenyl)-1-N-phenylbenzene-1,4-diamine;3-tert-butyl-1-[3-(3-tert-butyl-2,4,5,6,7-pentadeuterioindol-1-yl)-2,4,5,6-tetradeuteriophenyl]-2,4,5,6,7-pentadeuterioindole;1,2,3,4,5,6,7,8-octadeuterio-9-[3-[3-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]phenyl]carbazole;1,2,3,4,5,6,7,8-octadeuterio-9-[2,3,4,6-tetradeuterio-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]carbazole
CID 160689984
11-tert-butyl-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-bis[2-phenyl-6-[3-(4-phenylphenyl)phenyl]phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 171730392

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1cccc(C(c2cc(N(c3cccc(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c54)c3)c3c(-c4ccccc4)cccc3-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)cc(C(C)(C)C)c2)c2c(-c3ccccc3)cccc2-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)c1.
What is the InChIKey of 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?
The InChIKey is IVRDJCOWCAEIFH-USVCEEIBSA-N. The full InChI is InChI=1S/C107H79N3/c1-107(2,3)87-68-86(104(79-46-30-47-88(69-79)109-100-58-26-22-50-96(100)97-51-23-27-59-101(97)109)105-92(77-42-18-8-19-43-77)54-32-55-93(105)84-64-80(73-34-10-4-11-35-73)62-81(65-84)74-36-12-5-13-37-74)70-91(71-87)108(89-48-31-49-90(72-89)110-102-60-28-24-52-98(102)99-53-25-29-61-103(99)110)106-94(78-44-20-9-21-45-78)56-33-57-95(106)85-66-82(75-38-14-6-15-39-75)63-83(67-85)76-40-16-7-17-41-76/h4-72,104H,1-3H3/i22D,23D,24D,25D,26D,27D,28D,29D,50D,51D,52D,53D,58D,59D,60D,61D.
What are the key properties of 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?
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 has a molecular weight of 1422.93 g/mol, XLogP of 29.16, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171730397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).