(2E,6E)-2,6-bis[[4-[[3,5-bis[(4-carbazol-9-ylphenyl)methoxy]phenyl]methoxy]phenyl]methylidene]cyclohexan-1-one

C110H82N4O7 — CID 45278077

IUPAC(2E,6E)-2,6-bis[[4-[[3,5-bis[(4-carbazol-9-ylphenyl)methoxy]phenyl]methoxy]phenyl]methylidene]cyclohexan-1-one
SMILESO=C1/C(=C/c2ccc(OCc3cc(OCc4ccc(-n5c6ccccc6c6ccccc65)cc4)cc(OCc4ccc(-n5c6ccccc6c6ccccc65)cc4)c3)cc2)CCC/C1=C\c1ccc(OCc2cc(OCc3ccc(-n4c5ccccc5c5ccccc54)cc3)cc(OCc3ccc(-n4c5ccccc5c5ccccc54)cc3)c2)cc1
InChIInChI=1S/C110H82N4O7/c115-110-82(60-74-44-56-88(57-45-74)116-72-80-62-90(118-68-76-36-48-84(49-37-76)111-102-28-9-1-20-94(102)95-21-2-10-29-103(95)111)66-91(63-80)119-69-77-38-50-85(51-39-77)112-104-30-11-3-22-96(104)97-23-4-12-31-105(97)112)18-17-19-83(110)61-75-46-58-89(59-47-75)117-73-81-64-92(120-70-78-40-52-86(53-41-78)113-106-32-13-5-24-98(106)99-25-6-14-33-107(99)113)67-93(65-81)121-71-79-42-54-87(55-43-79)114-108-34-15-7-26-100(108)101-27-8-16-35-109(101)114/h1-16,20-67H,17-19,68-73H2/b82-60+,83-61+
InChIKeyRUIBGAKIRSLIKL-UWMGOURYSA-N
MW1571.89 g/mol
LogP26.77
Rot. Bonds24

About (2E,6E)-2,6-bis[[4-[[3,5-bis[(4-carbazol-9-ylphenyl)methoxy]phenyl]methoxy]phenyl]methylidene]cyclohexan-1-one

(2E,6E)-2,6-bis[[4-[[3,5-bis[(4-carbazol-9-ylphenyl)methoxy]phenyl]methoxy]phenyl]methylidene]cyclohexan-1-one (PubChem CID 45278077) has the molecular formula C110H82N4O7 and a molecular weight of 1571.89 g/mol. Its IUPAC name is (2E,6E)-2,6-bis[[4-[[3,5-bis[(4-carbazol-9-ylphenyl)methoxy]phenyl]methoxy]phenyl]methylidene]cyclohexan-1-one.

Molecular Properties

Compound Name(2E,6E)-2,6-bis[[4-[[3,5-bis[(4-carbazol-9-ylphenyl)methoxy]phenyl]methoxy]phenyl]methylidene]cyclohexan-1-one
PubChem CID45278077
Molecular FormulaC110H82N4O7
Molecular Weight1571.89 g/mol
Exact Mass1570.62
IUPAC Name(2E,6E)-2,6-bis[[4-[[3,5-bis[(4-carbazol-9-ylphenyl)methoxy]phenyl]methoxy]phenyl]methylidene]cyclohexan-1-one
SMILESO=C1/C(=C/c2ccc(OCc3cc(OCc4ccc(-n5c6ccccc6c6ccccc65)cc4)cc(OCc4ccc(-n5c6ccccc6c6ccccc65)cc4)c3)cc2)CCC/C1=C\c1ccc(OCc2cc(OCc3ccc(-n4c5ccccc5c5ccccc54)cc3)cc(OCc3ccc(-n4c5ccccc5c5ccccc54)cc3)c2)cc1
InChIInChI=1S/C110H82N4O7/c115-110-82(60-74-44-56-88(57-45-74)116-72-80-62-90(118-68-76-36-48-84(49-37-76)111-102-28-9-1-20-94(102)95-21-2-10-29-103(95)111)66-91(63-80)119-69-77-38-50-85(51-39-77)112-104-30-11-3-22-96(104)97-23-4-12-31-105(97)112)18-17-19-83(110)61-75-46-58-89(59-47-75)117-73-81-64-92(120-70-78-40-52-86(53-41-78)113-106-32-13-5-24-98(106)99-25-6-14-33-107(99)113)67-93(65-81)121-71-79-42-54-87(55-43-79)114-108-34-15-7-26-100(108)101-27-8-16-35-109(101)114/h1-16,20-67H,17-19,68-73H2/b82-60+,83-61+
InChIKeyRUIBGAKIRSLIKL-UWMGOURYSA-N
XLogP26.77
TPSA92.17 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds24
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001571.89
LogP ≤ 526.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,6E)-2,6-bis[[4-[[3,5-bis[(4-carbazol-9-ylphenyl)methoxy]phenyl]methoxy]phenyl]methylidene]cyclohexan-1-one?
The IUPAC name of (2E,6E)-2,6-bis[[4-[[3,5-bis[(4-carbazol-9-ylphenyl)methoxy]phenyl]methoxy]phenyl]methylidene]cyclohexan-1-one (CID 45278077) is (2E,6E)-2,6-bis[[4-[[3,5-bis[(4-carbazol-9-ylphenyl)methoxy]phenyl]methoxy]phenyl]methylidene]cyclohexan-1-one.
What is the SMILES notation for (2E,6E)-2,6-bis[[4-[[3,5-bis[(4-carbazol-9-ylphenyl)methoxy]phenyl]methoxy]phenyl]methylidene]cyclohexan-1-one?
The canonical SMILES for (2E,6E)-2,6-bis[[4-[[3,5-bis[(4-carbazol-9-ylphenyl)methoxy]phenyl]methoxy]phenyl]methylidene]cyclohexan-1-one is O=C1/C(=C/c2ccc(OCc3cc(OCc4ccc(-n5c6ccccc6c6ccccc65)cc4)cc(OCc4ccc(-n5c6ccccc6c6ccccc65)cc4)c3)cc2)CCC/C1=C\c1ccc(OCc2cc(OCc3ccc(-n4c5ccccc5c5ccccc54)cc3)cc(OCc3ccc(-n4c5ccccc5c5ccccc54)cc3)c2)cc1.
What is the InChIKey of (2E,6E)-2,6-bis[[4-[[3,5-bis[(4-carbazol-9-ylphenyl)methoxy]phenyl]methoxy]phenyl]methylidene]cyclohexan-1-one?
The InChIKey is RUIBGAKIRSLIKL-UWMGOURYSA-N. The full InChI is InChI=1S/C110H82N4O7/c115-110-82(60-74-44-56-88(57-45-74)116-72-80-62-90(118-68-76-36-48-84(49-37-76)111-102-28-9-1-20-94(102)95-21-2-10-29-103(95)111)66-91(63-80)119-69-77-38-50-85(51-39-77)112-104-30-11-3-22-96(104)97-23-4-12-31-105(97)112)18-17-19-83(110)61-75-46-58-89(59-47-75)117-73-81-64-92(120-70-78-40-52-86(53-41-78)113-106-32-13-5-24-98(106)99-25-6-14-33-107(99)113)67-93(65-81)121-71-79-42-54-87(55-43-79)114-108-34-15-7-26-100(108)101-27-8-16-35-109(101)114/h1-16,20-67H,17-19,68-73H2/b82-60+,83-61+.
What are the key properties of (2E,6E)-2,6-bis[[4-[[3,5-bis[(4-carbazol-9-ylphenyl)methoxy]phenyl]methoxy]phenyl]methylidene]cyclohexan-1-one?
(2E,6E)-2,6-bis[[4-[[3,5-bis[(4-carbazol-9-ylphenyl)methoxy]phenyl]methoxy]phenyl]methylidene]cyclohexan-1-one has a molecular weight of 1571.89 g/mol, XLogP of 26.77, 24 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-2,6-bis[[4-[[3,5-bis[(4-carbazol-9-ylphenyl)methoxy]phenyl]methoxy]phenyl]methylidene]cyclohexan-1-one is sourced from PubChem (CID 45278077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).