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

C114H95N3 — CID 177078383

IUPAC5-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
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c(-c3ccccc3)c([2H])c([2H])c1n2-c1cccc(N(c2cc(N(c3ccc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)cc3)c3c(-c4ccccc4)cc(C(C)(C)C)cc3-c3ccccc3)cc(C(C)(C)C)c2)c2c(-c3cccc(-c4ccccc4)c3)cc(C(C)(C)C)cc2-c2cccc(-c3ccccc3)c2)c1
InChIInChI=1S/C114H95N3/c1-112(2,3)94-70-100(115(110-103(84-46-27-15-28-47-84)72-95(113(4,5)6)73-104(110)85-48-29-16-30-49-85)97-61-58-83(59-62-97)93-67-91(81-42-23-13-24-43-81)66-92(68-93)82-44-25-14-26-45-82)77-101(71-94)116(98-54-35-55-99(76-98)117-108-57-32-31-56-102(108)107-69-88(60-63-109(107)117)80-40-21-12-22-41-80)111-105(89-52-33-50-86(64-89)78-36-17-10-18-37-78)74-96(114(7,8)9)75-106(111)90-53-34-51-87(65-90)79-38-19-11-20-39-79/h10-77H,1-9H3/i31D,32D,56D,57D,60D,63D,69D
InChIKeyKYGIMWBAFKEWPE-QXOMXLQHSA-N
MW1514.08 g/mol
LogP32.29
Rot. Bonds17

About 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

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 (PubChem CID 177078383) has the molecular formula C114H95N3 and a molecular weight of 1514.08 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID177078383
Molecular FormulaC114H95N3
Molecular Weight1514.08 g/mol
Exact Mass1512.80
IUPAC Name5-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
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c(-c3ccccc3)c([2H])c([2H])c1n2-c1cccc(N(c2cc(N(c3ccc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)cc3)c3c(-c4ccccc4)cc(C(C)(C)C)cc3-c3ccccc3)cc(C(C)(C)C)c2)c2c(-c3cccc(-c4ccccc4)c3)cc(C(C)(C)C)cc2-c2cccc(-c3ccccc3)c2)c1
InChIInChI=1S/C114H95N3/c1-112(2,3)94-70-100(115(110-103(84-46-27-15-28-47-84)72-95(113(4,5)6)73-104(110)85-48-29-16-30-49-85)97-61-58-83(59-62-97)93-67-91(81-42-23-13-24-43-81)66-92(68-93)82-44-25-14-26-45-82)77-101(71-94)116(98-54-35-55-99(76-98)117-108-57-32-31-56-102(108)107-69-88(60-63-109(107)117)80-40-21-12-22-41-80)111-105(89-52-33-50-86(64-89)78-36-17-10-18-37-78)74-96(114(7,8)9)75-106(111)90-53-34-51-87(65-90)79-38-19-11-20-39-79/h10-77H,1-9H3/i31D,32D,56D,57D,60D,63D,69D
InChIKeyKYGIMWBAFKEWPE-QXOMXLQHSA-N
XLogP32.29
TPSA11.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms117
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001514.08
LogP ≤ 532.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
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
1,2,3,4,5,7,8-heptadeuterio-6-(1,2,4,5,6,7,8-heptadeuterio-9-phenylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole
CID 164788730
1,2,3,4,5,7,8-heptadeuterio-9-(3-phenylphenyl)-6-[5-phenyl-9-(4-phenylphenyl)carbazol-3-yl]carbazole
CID 169012272
1,2,3,4,5,7,8-heptadeuterio-9-[4-(4-phenylphenyl)phenyl]-6-[5-phenyl-9-(3-phenylphenyl)carbazol-3-yl]carbazole
CID 169012084
1,2,3,4,5,7,8-heptadeuterio-6-[1,2,3,4,5,7,8-heptadeuterio-6-[1,2,4,5,6,7,8-heptadeuterio-9-(2-phenylphenyl)carbazol-3-yl]carbazol-9-yl]-9-(3-phenylphenyl)carbazole
CID 177280548
3-tert-butyl-9-[3-[3-(3-tert-butyl-1,2,4,5,6,7,8-heptadeuteriocarbazol-9-yl)phenyl]phenyl]-1,2,4,5,6,7,8-heptadeuteriocarbazole;2,3,4,5,6,7-hexadeuterio-9-[3-[3-(2,3,4,5,6,7-hexadeuteriocarbazol-9-yl)phenyl]phenyl]carbazole
CID 159033377

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-(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c(-c3ccccc3)c([2H])c([2H])c1n2-c1cccc(N(c2cc(N(c3ccc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)cc3)c3c(-c4ccccc4)cc(C(C)(C)C)cc3-c3ccccc3)cc(C(C)(C)C)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-(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?
The InChIKey is KYGIMWBAFKEWPE-QXOMXLQHSA-N. The full InChI is InChI=1S/C114H95N3/c1-112(2,3)94-70-100(115(110-103(84-46-27-15-28-47-84)72-95(113(4,5)6)73-104(110)85-48-29-16-30-49-85)97-61-58-83(59-62-97)93-67-91(81-42-23-13-24-43-81)66-92(68-93)82-44-25-14-26-45-82)77-101(71-94)116(98-54-35-55-99(76-98)117-108-57-32-31-56-102(108)107-69-88(60-63-109(107)117)80-40-21-12-22-41-80)111-105(89-52-33-50-86(64-89)78-36-17-10-18-37-78)74-96(114(7,8)9)75-106(111)90-53-34-51-87(65-90)79-38-19-11-20-39-79/h10-77H,1-9H3/i31D,32D,56D,57D,60D,63D,69D.
What are the key properties of 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?
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 has a molecular weight of 1514.08 g/mol, XLogP of 32.29, 17 rotatable bonds, 0 hydrogen bond donors, and 3 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-(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 is sourced from PubChem (CID 177078383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).