4-[1-[2,4-bis[4,6-bis(2,4-ditert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]-3,6-ditert-butylcarbazol-9-yl]-1-N,3-N-diphenylbenzene-1,3-diamine

C106H125N9 — CID 169092021

IUPAC4-[1-[2,4-bis[4,6-bis(2,4-ditert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]-3,6-ditert-butylcarbazol-9-yl]-1-N,3-N-diphenylbenzene-1,3-diamine
SMILESCC(C)(C)c1ccc(-c2nc(-c3ccc(-c4cc(C(C)(C)C)cc5c6cc(C(C)(C)C)ccc6n(-c6ccc(Nc7ccccc7)cc6Nc6ccccc6)c45)c(-c4nc(-c5ccc(C(C)(C)C)cc5C(C)(C)C)nc(-c5ccc(C(C)(C)C)cc5C(C)(C)C)n4)c3)nc(-c3ccc(C(C)(C)C)cc3C(C)(C)C)n2)c(C(C)(C)C)c1
InChIInChI=1S/C106H125N9/c1-97(2,3)65-46-53-88-79(56-65)81-58-70(102(16,17)18)57-80(90(81)115(88)89-54-47-73(107-71-37-33-31-34-38-71)63-87(89)108-72-39-35-32-36-40-72)74-48-41-64(91-109-92(75-49-42-66(98(4,5)6)59-83(75)103(19,20)21)111-93(110-91)76-50-43-67(99(7,8)9)60-84(76)104(22,23)24)55-82(74)96-113-94(77-51-44-68(100(10,11)12)61-85(77)105(25,26)27)112-95(114-96)78-52-45-69(101(13,14)15)62-86(78)106(28,29)30/h31-63,107-108H,1-30H3
InChIKeyYYFGFCDZDDQJTH-UHFFFAOYSA-N
MW1525.23 g/mol
LogP29.28
Rot. Bonds12

About 4-[1-[2,4-bis[4,6-bis(2,4-ditert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]-3,6-ditert-butylcarbazol-9-yl]-1-N,3-N-diphenylbenzene-1,3-diamine

4-[1-[2,4-bis[4,6-bis(2,4-ditert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]-3,6-ditert-butylcarbazol-9-yl]-1-N,3-N-diphenylbenzene-1,3-diamine (PubChem CID 169092021) has the molecular formula C106H125N9 and a molecular weight of 1525.23 g/mol. Its IUPAC name is 4-[1-[2,4-bis[4,6-bis(2,4-ditert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]-3,6-ditert-butylcarbazol-9-yl]-1-N,3-N-diphenylbenzene-1,3-diamine.

Molecular Properties

Compound Name4-[1-[2,4-bis[4,6-bis(2,4-ditert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]-3,6-ditert-butylcarbazol-9-yl]-1-N,3-N-diphenylbenzene-1,3-diamine
PubChem CID169092021
Molecular FormulaC106H125N9
Molecular Weight1525.23 g/mol
Exact Mass1524.01
IUPAC Name4-[1-[2,4-bis[4,6-bis(2,4-ditert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]-3,6-ditert-butylcarbazol-9-yl]-1-N,3-N-diphenylbenzene-1,3-diamine
SMILESCC(C)(C)c1ccc(-c2nc(-c3ccc(-c4cc(C(C)(C)C)cc5c6cc(C(C)(C)C)ccc6n(-c6ccc(Nc7ccccc7)cc6Nc6ccccc6)c45)c(-c4nc(-c5ccc(C(C)(C)C)cc5C(C)(C)C)nc(-c5ccc(C(C)(C)C)cc5C(C)(C)C)n4)c3)nc(-c3ccc(C(C)(C)C)cc3C(C)(C)C)n2)c(C(C)(C)C)c1
InChIInChI=1S/C106H125N9/c1-97(2,3)65-46-53-88-79(56-65)81-58-70(102(16,17)18)57-80(90(81)115(88)89-54-47-73(107-71-37-33-31-34-38-71)63-87(89)108-72-39-35-32-36-40-72)74-48-41-64(91-109-92(75-49-42-66(98(4,5)6)59-83(75)103(19,20)21)111-93(110-91)76-50-43-67(99(7,8)9)60-84(76)104(22,23)24)55-82(74)96-113-94(77-51-44-68(100(10,11)12)61-85(77)105(25,26)27)112-95(114-96)78-52-45-69(101(13,14)15)62-86(78)106(28,29)30/h31-63,107-108H,1-30H3
InChIKeyYYFGFCDZDDQJTH-UHFFFAOYSA-N
XLogP29.28
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms115
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001525.23
LogP ≤ 529.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[1-[2,4-bis[4,6-bis(2,4-ditert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]-3,6-ditert-butylcarbazol-9-yl]-1-N,3-N-diphenylbenzene-1,3-diamine with MolForge

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Related Compounds

1,3,6-tritert-butyl-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis(4-phenylphenyl)phenyl]carbazole
CID 146281225
1,3,6-tritert-butyl-9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]carbazole
CID 146280540
3,6-ditert-butyl-9-[4-(2,6-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 153459784
9-[2-[5-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-2-carbazol-9-ylphenyl]phenyl]-3,6-ditert-butylcarbazole
CID 155636636
3,6-ditert-butyl-9-[3-[2-(3,6-ditert-butylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-pyridinyl]carbazole
CID 137385082
9-[2,4-bis[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]-3-tert-butylcarbazole;9-[4-[2,6-bis(3,5-ditert-butylphenyl)pyrimidin-4-yl]-2-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]-3-tert-butylcarbazole;9-[4-[4,6-bis(3,5-ditert-butylphenyl)pyrimidin-2-yl]-2-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]-3-tert-butylcarbazole
CID 159436458
9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,7-ditert-butylcarbazole
CID 137414629
3,6-ditert-butyl-9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(4-fluorophenyl)phenyl]carbazole
CID 142555883
9-[2,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-ditert-butylcarbazole
CID 149127050
3,6-ditert-butyl-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,5-diphenylphenyl]carbazole
CID 140903241
3,6-ditert-butyl-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-fluorophenyl)phenyl]carbazole
CID 138549503
3,6-ditert-butyl-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]carbazole
CID 138486384

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2,4-bis[4,6-bis(2,4-ditert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]-3,6-ditert-butylcarbazol-9-yl]-1-N,3-N-diphenylbenzene-1,3-diamine?
The IUPAC name of 4-[1-[2,4-bis[4,6-bis(2,4-ditert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]-3,6-ditert-butylcarbazol-9-yl]-1-N,3-N-diphenylbenzene-1,3-diamine (CID 169092021) is 4-[1-[2,4-bis[4,6-bis(2,4-ditert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]-3,6-ditert-butylcarbazol-9-yl]-1-N,3-N-diphenylbenzene-1,3-diamine.
What is the SMILES notation for 4-[1-[2,4-bis[4,6-bis(2,4-ditert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]-3,6-ditert-butylcarbazol-9-yl]-1-N,3-N-diphenylbenzene-1,3-diamine?
The canonical SMILES for 4-[1-[2,4-bis[4,6-bis(2,4-ditert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]-3,6-ditert-butylcarbazol-9-yl]-1-N,3-N-diphenylbenzene-1,3-diamine is CC(C)(C)c1ccc(-c2nc(-c3ccc(-c4cc(C(C)(C)C)cc5c6cc(C(C)(C)C)ccc6n(-c6ccc(Nc7ccccc7)cc6Nc6ccccc6)c45)c(-c4nc(-c5ccc(C(C)(C)C)cc5C(C)(C)C)nc(-c5ccc(C(C)(C)C)cc5C(C)(C)C)n4)c3)nc(-c3ccc(C(C)(C)C)cc3C(C)(C)C)n2)c(C(C)(C)C)c1.
What is the InChIKey of 4-[1-[2,4-bis[4,6-bis(2,4-ditert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]-3,6-ditert-butylcarbazol-9-yl]-1-N,3-N-diphenylbenzene-1,3-diamine?
The InChIKey is YYFGFCDZDDQJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C106H125N9/c1-97(2,3)65-46-53-88-79(56-65)81-58-70(102(16,17)18)57-80(90(81)115(88)89-54-47-73(107-71-37-33-31-34-38-71)63-87(89)108-72-39-35-32-36-40-72)74-48-41-64(91-109-92(75-49-42-66(98(4,5)6)59-83(75)103(19,20)21)111-93(110-91)76-50-43-67(99(7,8)9)60-84(76)104(22,23)24)55-82(74)96-113-94(77-51-44-68(100(10,11)12)61-85(77)105(25,26)27)112-95(114-96)78-52-45-69(101(13,14)15)62-86(78)106(28,29)30/h31-63,107-108H,1-30H3.
What are the key properties of 4-[1-[2,4-bis[4,6-bis(2,4-ditert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]-3,6-ditert-butylcarbazol-9-yl]-1-N,3-N-diphenylbenzene-1,3-diamine?
4-[1-[2,4-bis[4,6-bis(2,4-ditert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]-3,6-ditert-butylcarbazol-9-yl]-1-N,3-N-diphenylbenzene-1,3-diamine has a molecular weight of 1525.23 g/mol, XLogP of 29.28, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2,4-bis[4,6-bis(2,4-ditert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]-3,6-ditert-butylcarbazol-9-yl]-1-N,3-N-diphenylbenzene-1,3-diamine is sourced from PubChem (CID 169092021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).