3-N-(6-butan-2-yl-9-phenylcarbazol-3-yl)-6-N-(6-tert-butyl-9-phenylcarbazol-3-yl)-3-N,6-N,9-triphenylcarbazole-3,6-diamine

C74H61N5 — CID 89336918

IUPAC3-N-(6-butan-2-yl-9-phenylcarbazol-3-yl)-6-N-(6-tert-butyl-9-phenylcarbazol-3-yl)-3-N,6-N,9-triphenylcarbazole-3,6-diamine
SMILESCCC(C)c1ccc2c(c1)c1cc(N(c3ccccc3)c3ccc4c(c3)c3cc(N(c5ccccc5)c5ccc6c(c5)c5cc(C(C)(C)C)ccc5n6-c5ccccc5)ccc3n4-c3ccccc3)ccc1n2-c1ccccc1
InChIInChI=1S/C74H61N5/c1-6-50(2)51-32-38-68-62(44-51)64-46-58(34-40-70(64)77(68)55-26-16-9-17-27-55)75(53-22-12-7-13-23-53)60-36-42-72-66(48-60)67-49-61(37-43-73(67)79(72)57-30-20-11-21-31-57)76(54-24-14-8-15-25-54)59-35-41-71-65(47-59)63-45-52(74(3,4)5)33-39-69(63)78(71)56-28-18-10-19-29-56/h7-50H,6H2,1-5H3
InChIKeyNHJKJZQDJUVLCV-UHFFFAOYSA-N
MW1020.34 g/mol
LogP20.73
Rot. Bonds11

About 3-N-(6-butan-2-yl-9-phenylcarbazol-3-yl)-6-N-(6-tert-butyl-9-phenylcarbazol-3-yl)-3-N,6-N,9-triphenylcarbazole-3,6-diamine

3-N-(6-butan-2-yl-9-phenylcarbazol-3-yl)-6-N-(6-tert-butyl-9-phenylcarbazol-3-yl)-3-N,6-N,9-triphenylcarbazole-3,6-diamine (PubChem CID 89336918) has the molecular formula C74H61N5 and a molecular weight of 1020.34 g/mol. Its IUPAC name is 3-N-(6-butan-2-yl-9-phenylcarbazol-3-yl)-6-N-(6-tert-butyl-9-phenylcarbazol-3-yl)-3-N,6-N,9-triphenylcarbazole-3,6-diamine.

Molecular Properties

Compound Name3-N-(6-butan-2-yl-9-phenylcarbazol-3-yl)-6-N-(6-tert-butyl-9-phenylcarbazol-3-yl)-3-N,6-N,9-triphenylcarbazole-3,6-diamine
PubChem CID89336918
Molecular FormulaC74H61N5
Molecular Weight1020.34 g/mol
Exact Mass1019.49
IUPAC Name3-N-(6-butan-2-yl-9-phenylcarbazol-3-yl)-6-N-(6-tert-butyl-9-phenylcarbazol-3-yl)-3-N,6-N,9-triphenylcarbazole-3,6-diamine
SMILESCCC(C)c1ccc2c(c1)c1cc(N(c3ccccc3)c3ccc4c(c3)c3cc(N(c5ccccc5)c5ccc6c(c5)c5cc(C(C)(C)C)ccc5n6-c5ccccc5)ccc3n4-c3ccccc3)ccc1n2-c1ccccc1
InChIInChI=1S/C74H61N5/c1-6-50(2)51-32-38-68-62(44-51)64-46-58(34-40-70(64)77(68)55-26-16-9-17-27-55)75(53-22-12-7-13-23-53)60-36-42-72-66(48-60)67-49-61(37-43-73(67)79(72)57-30-20-11-21-31-57)76(54-24-14-8-15-25-54)59-35-41-71-65(47-59)63-45-52(74(3,4)5)33-39-69(63)78(71)56-28-18-10-19-29-56/h7-50H,6H2,1-5H3
InChIKeyNHJKJZQDJUVLCV-UHFFFAOYSA-N
XLogP20.73
TPSA21.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001020.34
LogP ≤ 520.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 59844233
3-(3,6-ditert-butylcarbazol-9-yl)-N,N-diphenylaniline
CID 175173187
4-(6-butan-2-yl-9-phenylcarbazol-3-yl)-N-phenyl-N-[4-(10-phenylanthracen-9-yl)phenyl]aniline
CID 59828050
3-butan-2-yl-9-phenylcarbazole
CID 23520668
1-N,3-N-bis[4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine
CID 59816003
1-N,3-N-bis(6-tert-butyl-9-phenylcarbazol-3-yl)-1-N,3-N-dinaphthalen-1-ylbenzene-1,3-diamine
CID 59816073
3-N,6-N-bis(6-tert-butyl-9-phenylcarbazol-3-yl)-3-N,6-N-dinaphthalen-1-yl-9-phenylcarbazole-3,6-diamine
CID 59132897
4-(3-butan-2-yl-6-propan-2-ylcarbazol-9-yl)-N-methyl-N-phenylaniline
CID 70858222
N,9-diphenyl-N-[4-[2-[4-(N-phenylanilino)phenyl]propan-2-yl]phenyl]carbazol-3-amine
CID 168810563
6-butan-2-yl-N,9-diphenyl-N-[4-(10-phenylanthracen-9-yl)phenyl]carbazol-3-amine;6-butyl-N,9-diphenyl-N-[4-(10-phenylanthracen-9-yl)phenyl]carbazol-3-amine
CID 161258382
N-[4-[3-tert-butyl-10-[4-(N-(9-phenylcarbazol-3-yl)anilino)phenyl]anthracen-9-yl]phenyl]-N,9-diphenylcarbazol-3-amine
CID 87401325

Frequently Asked Questions

What is the IUPAC name of 3-N-(6-butan-2-yl-9-phenylcarbazol-3-yl)-6-N-(6-tert-butyl-9-phenylcarbazol-3-yl)-3-N,6-N,9-triphenylcarbazole-3,6-diamine?
The IUPAC name of 3-N-(6-butan-2-yl-9-phenylcarbazol-3-yl)-6-N-(6-tert-butyl-9-phenylcarbazol-3-yl)-3-N,6-N,9-triphenylcarbazole-3,6-diamine (CID 89336918) is 3-N-(6-butan-2-yl-9-phenylcarbazol-3-yl)-6-N-(6-tert-butyl-9-phenylcarbazol-3-yl)-3-N,6-N,9-triphenylcarbazole-3,6-diamine.
What is the SMILES notation for 3-N-(6-butan-2-yl-9-phenylcarbazol-3-yl)-6-N-(6-tert-butyl-9-phenylcarbazol-3-yl)-3-N,6-N,9-triphenylcarbazole-3,6-diamine?
The canonical SMILES for 3-N-(6-butan-2-yl-9-phenylcarbazol-3-yl)-6-N-(6-tert-butyl-9-phenylcarbazol-3-yl)-3-N,6-N,9-triphenylcarbazole-3,6-diamine is CCC(C)c1ccc2c(c1)c1cc(N(c3ccccc3)c3ccc4c(c3)c3cc(N(c5ccccc5)c5ccc6c(c5)c5cc(C(C)(C)C)ccc5n6-c5ccccc5)ccc3n4-c3ccccc3)ccc1n2-c1ccccc1.
What is the InChIKey of 3-N-(6-butan-2-yl-9-phenylcarbazol-3-yl)-6-N-(6-tert-butyl-9-phenylcarbazol-3-yl)-3-N,6-N,9-triphenylcarbazole-3,6-diamine?
The InChIKey is NHJKJZQDJUVLCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H61N5/c1-6-50(2)51-32-38-68-62(44-51)64-46-58(34-40-70(64)77(68)55-26-16-9-17-27-55)75(53-22-12-7-13-23-53)60-36-42-72-66(48-60)67-49-61(37-43-73(67)79(72)57-30-20-11-21-31-57)76(54-24-14-8-15-25-54)59-35-41-71-65(47-59)63-45-52(74(3,4)5)33-39-69(63)78(71)56-28-18-10-19-29-56/h7-50H,6H2,1-5H3.
What are the key properties of 3-N-(6-butan-2-yl-9-phenylcarbazol-3-yl)-6-N-(6-tert-butyl-9-phenylcarbazol-3-yl)-3-N,6-N,9-triphenylcarbazole-3,6-diamine?
3-N-(6-butan-2-yl-9-phenylcarbazol-3-yl)-6-N-(6-tert-butyl-9-phenylcarbazol-3-yl)-3-N,6-N,9-triphenylcarbazole-3,6-diamine has a molecular weight of 1020.34 g/mol, XLogP of 20.73, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(6-butan-2-yl-9-phenylcarbazol-3-yl)-6-N-(6-tert-butyl-9-phenylcarbazol-3-yl)-3-N,6-N,9-triphenylcarbazole-3,6-diamine is sourced from PubChem (CID 89336918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).