4-(3,6-ditert-butylcarbazol-9-yl)-8-[[6-[4-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxyphenyl]-2-pyridinyl]methylideneamino]naphthalen-1-ol

C62H62N4O2 — CID 155609982

IUPAC4-(3,6-ditert-butylcarbazol-9-yl)-8-[[6-[4-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxyphenyl]-2-pyridinyl]methylideneamino]naphthalen-1-ol
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(-c2cccc(/C=N/c3cccc4c(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)ccc(O)c34)n2)c(O)c1
InChIInChI=1S/C62H62N4O2/c1-59(2,3)37-19-25-52-45(31-37)46-32-38(60(4,5)6)20-26-53(46)65(52)42-23-24-43(57(68)35-42)49-17-13-15-41(64-49)36-63-50-18-14-16-44-51(29-30-56(67)58(44)50)66-54-27-21-39(61(7,8)9)33-47(54)48-34-40(62(10,11)12)22-28-55(48)66/h13-36,67-68H,1-12H3/b63-36+
InChIKeyTUTBXBOMXHRKJX-FFGLMFIHSA-N
MW895.20 g/mol
LogP16.45
Rot. Bonds5

About 4-(3,6-ditert-butylcarbazol-9-yl)-8-[[6-[4-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxyphenyl]-2-pyridinyl]methylideneamino]naphthalen-1-ol

4-(3,6-ditert-butylcarbazol-9-yl)-8-[[6-[4-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxyphenyl]-2-pyridinyl]methylideneamino]naphthalen-1-ol (PubChem CID 155609982) has the molecular formula C62H62N4O2 and a molecular weight of 895.20 g/mol. Its IUPAC name is 4-(3,6-ditert-butylcarbazol-9-yl)-8-[[6-[4-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxyphenyl]-2-pyridinyl]methylideneamino]naphthalen-1-ol.

Molecular Properties

Compound Name4-(3,6-ditert-butylcarbazol-9-yl)-8-[[6-[4-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxyphenyl]-2-pyridinyl]methylideneamino]naphthalen-1-ol
PubChem CID155609982
Molecular FormulaC62H62N4O2
Molecular Weight895.20 g/mol
Exact Mass894.49
IUPAC Name4-(3,6-ditert-butylcarbazol-9-yl)-8-[[6-[4-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxyphenyl]-2-pyridinyl]methylideneamino]naphthalen-1-ol
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(-c2cccc(/C=N/c3cccc4c(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)ccc(O)c34)n2)c(O)c1
InChIInChI=1S/C62H62N4O2/c1-59(2,3)37-19-25-52-45(31-37)46-32-38(60(4,5)6)20-26-53(46)65(52)42-23-24-43(57(68)35-42)49-17-13-15-41(64-49)36-63-50-18-14-16-44-51(29-30-56(67)58(44)50)66-54-27-21-39(61(7,8)9)33-47(54)48-34-40(62(10,11)12)22-28-55(48)66/h13-36,67-68H,1-12H3/b63-36+
InChIKeyTUTBXBOMXHRKJX-FFGLMFIHSA-N
XLogP16.45
TPSA75.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.20
LogP ≤ 516.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3,6-ditert-butylcarbazol-9-yl)-8-[[6-[4-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxyphenyl]-2-pyridinyl]methylideneamino]naphthalen-1-ol?
The IUPAC name of 4-(3,6-ditert-butylcarbazol-9-yl)-8-[[6-[4-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxyphenyl]-2-pyridinyl]methylideneamino]naphthalen-1-ol (CID 155609982) is 4-(3,6-ditert-butylcarbazol-9-yl)-8-[[6-[4-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxyphenyl]-2-pyridinyl]methylideneamino]naphthalen-1-ol.
What is the SMILES notation for 4-(3,6-ditert-butylcarbazol-9-yl)-8-[[6-[4-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxyphenyl]-2-pyridinyl]methylideneamino]naphthalen-1-ol?
The canonical SMILES for 4-(3,6-ditert-butylcarbazol-9-yl)-8-[[6-[4-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxyphenyl]-2-pyridinyl]methylideneamino]naphthalen-1-ol is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(-c2cccc(/C=N/c3cccc4c(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)ccc(O)c34)n2)c(O)c1.
What is the InChIKey of 4-(3,6-ditert-butylcarbazol-9-yl)-8-[[6-[4-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxyphenyl]-2-pyridinyl]methylideneamino]naphthalen-1-ol?
The InChIKey is TUTBXBOMXHRKJX-FFGLMFIHSA-N. The full InChI is InChI=1S/C62H62N4O2/c1-59(2,3)37-19-25-52-45(31-37)46-32-38(60(4,5)6)20-26-53(46)65(52)42-23-24-43(57(68)35-42)49-17-13-15-41(64-49)36-63-50-18-14-16-44-51(29-30-56(67)58(44)50)66-54-27-21-39(61(7,8)9)33-47(54)48-34-40(62(10,11)12)22-28-55(48)66/h13-36,67-68H,1-12H3/b63-36+.
What are the key properties of 4-(3,6-ditert-butylcarbazol-9-yl)-8-[[6-[4-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxyphenyl]-2-pyridinyl]methylideneamino]naphthalen-1-ol?
4-(3,6-ditert-butylcarbazol-9-yl)-8-[[6-[4-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxyphenyl]-2-pyridinyl]methylideneamino]naphthalen-1-ol has a molecular weight of 895.20 g/mol, XLogP of 16.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,6-ditert-butylcarbazol-9-yl)-8-[[6-[4-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxyphenyl]-2-pyridinyl]methylideneamino]naphthalen-1-ol is sourced from PubChem (CID 155609982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).