2-[[5-tert-butyl-2-[(9-butyl-3-hydroxycarbazol-2-yl)methylideneamino]phenyl]iminomethyl]-9-methylcarbazol-3-ol

C41H40N4O2 — CID 161412267

IUPAC2-[[5-tert-butyl-2-[(9-butyl-3-hydroxycarbazol-2-yl)methylideneamino]phenyl]iminomethyl]-9-methylcarbazol-3-ol
SMILESCCCCn1c2ccccc2c2cc(O)c(/C=N/c3ccc(C(C)(C)C)cc3/N=C/c3cc4c(cc3O)c3ccccc3n4C)cc21
InChIInChI=1S/C41H40N4O2/c1-6-7-18-45-36-15-11-9-13-30(36)32-23-40(47)27(20-38(32)45)24-42-33-17-16-28(41(2,3)4)21-34(33)43-25-26-19-37-31(22-39(26)46)29-12-8-10-14-35(29)44(37)5/h8-17,19-25,46-47H,6-7,18H2,1-5H3/b42-24+,43-25+
InChIKeyVDGQPVOUXAITSL-FFVIWPAXSA-N
MW620.80 g/mol
LogP10.45
Rot. Bonds7

About 2-[[5-tert-butyl-2-[(9-butyl-3-hydroxycarbazol-2-yl)methylideneamino]phenyl]iminomethyl]-9-methylcarbazol-3-ol

2-[[5-tert-butyl-2-[(9-butyl-3-hydroxycarbazol-2-yl)methylideneamino]phenyl]iminomethyl]-9-methylcarbazol-3-ol (PubChem CID 161412267) has the molecular formula C41H40N4O2 and a molecular weight of 620.80 g/mol. Its IUPAC name is 2-[[5-tert-butyl-2-[(9-butyl-3-hydroxycarbazol-2-yl)methylideneamino]phenyl]iminomethyl]-9-methylcarbazol-3-ol.

Molecular Properties

Compound Name2-[[5-tert-butyl-2-[(9-butyl-3-hydroxycarbazol-2-yl)methylideneamino]phenyl]iminomethyl]-9-methylcarbazol-3-ol
PubChem CID161412267
Molecular FormulaC41H40N4O2
Molecular Weight620.80 g/mol
Exact Mass620.32
IUPAC Name2-[[5-tert-butyl-2-[(9-butyl-3-hydroxycarbazol-2-yl)methylideneamino]phenyl]iminomethyl]-9-methylcarbazol-3-ol
SMILESCCCCn1c2ccccc2c2cc(O)c(/C=N/c3ccc(C(C)(C)C)cc3/N=C/c3cc4c(cc3O)c3ccccc3n4C)cc21
InChIInChI=1S/C41H40N4O2/c1-6-7-18-45-36-15-11-9-13-30(36)32-23-40(47)27(20-38(32)45)24-42-33-17-16-28(41(2,3)4)21-34(33)43-25-26-19-37-31(22-39(26)46)29-12-8-10-14-35(29)44(37)5/h8-17,19-25,46-47H,6-7,18H2,1-5H3/b42-24+,43-25+
InChIKeyVDGQPVOUXAITSL-FFVIWPAXSA-N
XLogP10.45
TPSA75.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.80
LogP ≤ 510.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

9-butyl-2-[[2-[(9-butyl-3-hydroxycarbazol-2-yl)methylideneamino]-4-methylphenyl]iminomethyl]carbazol-3-ol
CID 140908952
2-[[2-[(9-butyl-3-hydroxy-7-methylcarbazol-2-yl)methylideneamino]phenyl]iminomethyl]-7,9-dimethylcarbazol-3-ol
CID 161412266
2-[[2-[(7-amino-9-butyl-3-hydroxycarbazol-2-yl)methylideneamino]phenyl]iminomethyl]-9-butyl-7-methylcarbazol-3-ol;2-[[5-amino-2-[(9-butyl-3-hydroxycarbazol-2-yl)methylideneamino]phenyl]iminomethyl]-9-methylcarbazol-3-ol;2-[[5-bromo-2-[(9-butyl-7-chloro-3-hydroxycarbazol-2-yl)methylideneamino]phenyl]iminomethyl]-9-butyl-7-methylcarbazol-3-ol;9-butyl-2-[[2-[(9-butyl-7-chloro-3-hydroxycarbazol-2-yl)methylideneamino]phenyl]iminomethyl]-7-methylcarbazol-3-ol;platinum
CID 159426200
9-butylcarbazol-3-ol
CID 140908966
5,11-didodecyl-3-[(E)-2-(5-dodecyl-11-methylindolo[3,2-b]carbazol-3-yl)ethenyl]indolo[3,2-b]carbazole
CID 90046031
3,6-ditert-butyl-9-heptylcarbazole
CID 146635987
3,6-ditert-butyl-9-hexylcarbazole
CID 146671988
9-hexadecylcarbazole
CID 4166588
9-docosylcarbazole
CID 10528568
N-(9-butyl-3-formylcarbazol-2-yl)acetamide
CID 102433142
benzene;9-octylcarbazole
CID 175067369
4-bromo-2-[(E)-(1-butylbenzimidazol-2-yl)iminomethyl]phenol
CID 135641159

Frequently Asked Questions

What is the IUPAC name of 2-[[5-tert-butyl-2-[(9-butyl-3-hydroxycarbazol-2-yl)methylideneamino]phenyl]iminomethyl]-9-methylcarbazol-3-ol?
The IUPAC name of 2-[[5-tert-butyl-2-[(9-butyl-3-hydroxycarbazol-2-yl)methylideneamino]phenyl]iminomethyl]-9-methylcarbazol-3-ol (CID 161412267) is 2-[[5-tert-butyl-2-[(9-butyl-3-hydroxycarbazol-2-yl)methylideneamino]phenyl]iminomethyl]-9-methylcarbazol-3-ol.
What is the SMILES notation for 2-[[5-tert-butyl-2-[(9-butyl-3-hydroxycarbazol-2-yl)methylideneamino]phenyl]iminomethyl]-9-methylcarbazol-3-ol?
The canonical SMILES for 2-[[5-tert-butyl-2-[(9-butyl-3-hydroxycarbazol-2-yl)methylideneamino]phenyl]iminomethyl]-9-methylcarbazol-3-ol is CCCCn1c2ccccc2c2cc(O)c(/C=N/c3ccc(C(C)(C)C)cc3/N=C/c3cc4c(cc3O)c3ccccc3n4C)cc21.
What is the InChIKey of 2-[[5-tert-butyl-2-[(9-butyl-3-hydroxycarbazol-2-yl)methylideneamino]phenyl]iminomethyl]-9-methylcarbazol-3-ol?
The InChIKey is VDGQPVOUXAITSL-FFVIWPAXSA-N. The full InChI is InChI=1S/C41H40N4O2/c1-6-7-18-45-36-15-11-9-13-30(36)32-23-40(47)27(20-38(32)45)24-42-33-17-16-28(41(2,3)4)21-34(33)43-25-26-19-37-31(22-39(26)46)29-12-8-10-14-35(29)44(37)5/h8-17,19-25,46-47H,6-7,18H2,1-5H3/b42-24+,43-25+.
What are the key properties of 2-[[5-tert-butyl-2-[(9-butyl-3-hydroxycarbazol-2-yl)methylideneamino]phenyl]iminomethyl]-9-methylcarbazol-3-ol?
2-[[5-tert-butyl-2-[(9-butyl-3-hydroxycarbazol-2-yl)methylideneamino]phenyl]iminomethyl]-9-methylcarbazol-3-ol has a molecular weight of 620.80 g/mol, XLogP of 10.45, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-tert-butyl-2-[(9-butyl-3-hydroxycarbazol-2-yl)methylideneamino]phenyl]iminomethyl]-9-methylcarbazol-3-ol is sourced from PubChem (CID 161412267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).