(1E,2E,4Z)-1-[2-fluoro-6-[4-(4-phenylphenyl)-6-[11-(4-phenylphenyl)indolo[2,3-a]carbazol-12-yl]-1,3,5-triazin-2-yl]phenyl]-1-(6-methylcyclohexa-2,4-dien-1-ylidene)hexa-2,4-dien-2-ol

C64H46FN5O — CID 167048569

IUPAC(1E,2E,4Z)-1-[2-fluoro-6-[4-(4-phenylphenyl)-6-[11-(4-phenylphenyl)indolo[2,3-a]carbazol-12-yl]-1,3,5-triazin-2-yl]phenyl]-1-(6-methylcyclohexa-2,4-dien-1-ylidene)hexa-2,4-dien-2-ol
SMILESC/C=C\C=C(O)/C(=C1\C=CC=CC1C)c1c(F)cccc1-c1nc(-c2ccc(-c3ccccc3)cc2)nc(-n2c3ccccc3c3ccc4c5ccccc5n(-c5ccc(-c6ccccc6)cc5)c4c32)n1
InChIInChI=1S/C64H46FN5O/c1-3-4-30-57(71)59(48-23-12-11-18-41(48)2)58-53(26-17-27-54(58)65)63-66-62(46-33-31-44(32-34-46)42-19-7-5-8-20-42)67-64(68-63)70-56-29-16-14-25-50(56)52-40-39-51-49-24-13-15-28-55(49)69(60(51)61(52)70)47-37-35-45(36-38-47)43-21-9-6-10-22-43/h3-41,71H,1-2H3/b4-3-,57-30+,59-48-
InChIKeyCQEGLOKEHBHEPN-PBUIYCKCSA-N
MW920.10 g/mol
LogP16.41
Rot. Bonds9

About (1E,2E,4Z)-1-[2-fluoro-6-[4-(4-phenylphenyl)-6-[11-(4-phenylphenyl)indolo[2,3-a]carbazol-12-yl]-1,3,5-triazin-2-yl]phenyl]-1-(6-methylcyclohexa-2,4-dien-1-ylidene)hexa-2,4-dien-2-ol

(1E,2E,4Z)-1-[2-fluoro-6-[4-(4-phenylphenyl)-6-[11-(4-phenylphenyl)indolo[2,3-a]carbazol-12-yl]-1,3,5-triazin-2-yl]phenyl]-1-(6-methylcyclohexa-2,4-dien-1-ylidene)hexa-2,4-dien-2-ol (PubChem CID 167048569) has the molecular formula C64H46FN5O and a molecular weight of 920.10 g/mol. Its IUPAC name is (1E,2E,4Z)-1-[2-fluoro-6-[4-(4-phenylphenyl)-6-[11-(4-phenylphenyl)indolo[2,3-a]carbazol-12-yl]-1,3,5-triazin-2-yl]phenyl]-1-(6-methylcyclohexa-2,4-dien-1-ylidene)hexa-2,4-dien-2-ol.

Molecular Properties

Compound Name(1E,2E,4Z)-1-[2-fluoro-6-[4-(4-phenylphenyl)-6-[11-(4-phenylphenyl)indolo[2,3-a]carbazol-12-yl]-1,3,5-triazin-2-yl]phenyl]-1-(6-methylcyclohexa-2,4-dien-1-ylidene)hexa-2,4-dien-2-ol
PubChem CID167048569
Molecular FormulaC64H46FN5O
Molecular Weight920.10 g/mol
Exact Mass919.37
IUPAC Name(1E,2E,4Z)-1-[2-fluoro-6-[4-(4-phenylphenyl)-6-[11-(4-phenylphenyl)indolo[2,3-a]carbazol-12-yl]-1,3,5-triazin-2-yl]phenyl]-1-(6-methylcyclohexa-2,4-dien-1-ylidene)hexa-2,4-dien-2-ol
SMILESC/C=C\C=C(O)/C(=C1\C=CC=CC1C)c1c(F)cccc1-c1nc(-c2ccc(-c3ccccc3)cc2)nc(-n2c3ccccc3c3ccc4c5ccccc5n(-c5ccc(-c6ccccc6)cc5)c4c32)n1
InChIInChI=1S/C64H46FN5O/c1-3-4-30-57(71)59(48-23-12-11-18-41(48)2)58-53(26-17-27-54(58)65)63-66-62(46-33-31-44(32-34-46)42-19-7-5-8-20-42)67-64(68-63)70-56-29-16-14-25-50(56)52-40-39-51-49-24-13-15-28-55(49)69(60(51)61(52)70)47-37-35-45(36-38-47)43-21-9-6-10-22-43/h3-41,71H,1-2H3/b4-3-,57-30+,59-48-
InChIKeyCQEGLOKEHBHEPN-PBUIYCKCSA-N
XLogP16.41
TPSA68.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500920.10
LogP ≤ 516.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E,2E,4Z)-1-[2-fluoro-6-[4-(4-phenylphenyl)-6-[11-(4-phenylphenyl)indolo[2,3-a]carbazol-12-yl]-1,3,5-triazin-2-yl]phenyl]-1-(6-methylcyclohexa-2,4-dien-1-ylidene)hexa-2,4-dien-2-ol?
The IUPAC name of (1E,2E,4Z)-1-[2-fluoro-6-[4-(4-phenylphenyl)-6-[11-(4-phenylphenyl)indolo[2,3-a]carbazol-12-yl]-1,3,5-triazin-2-yl]phenyl]-1-(6-methylcyclohexa-2,4-dien-1-ylidene)hexa-2,4-dien-2-ol (CID 167048569) is (1E,2E,4Z)-1-[2-fluoro-6-[4-(4-phenylphenyl)-6-[11-(4-phenylphenyl)indolo[2,3-a]carbazol-12-yl]-1,3,5-triazin-2-yl]phenyl]-1-(6-methylcyclohexa-2,4-dien-1-ylidene)hexa-2,4-dien-2-ol.
What is the SMILES notation for (1E,2E,4Z)-1-[2-fluoro-6-[4-(4-phenylphenyl)-6-[11-(4-phenylphenyl)indolo[2,3-a]carbazol-12-yl]-1,3,5-triazin-2-yl]phenyl]-1-(6-methylcyclohexa-2,4-dien-1-ylidene)hexa-2,4-dien-2-ol?
The canonical SMILES for (1E,2E,4Z)-1-[2-fluoro-6-[4-(4-phenylphenyl)-6-[11-(4-phenylphenyl)indolo[2,3-a]carbazol-12-yl]-1,3,5-triazin-2-yl]phenyl]-1-(6-methylcyclohexa-2,4-dien-1-ylidene)hexa-2,4-dien-2-ol is C/C=C\C=C(O)/C(=C1\C=CC=CC1C)c1c(F)cccc1-c1nc(-c2ccc(-c3ccccc3)cc2)nc(-n2c3ccccc3c3ccc4c5ccccc5n(-c5ccc(-c6ccccc6)cc5)c4c32)n1.
What is the InChIKey of (1E,2E,4Z)-1-[2-fluoro-6-[4-(4-phenylphenyl)-6-[11-(4-phenylphenyl)indolo[2,3-a]carbazol-12-yl]-1,3,5-triazin-2-yl]phenyl]-1-(6-methylcyclohexa-2,4-dien-1-ylidene)hexa-2,4-dien-2-ol?
The InChIKey is CQEGLOKEHBHEPN-PBUIYCKCSA-N. The full InChI is InChI=1S/C64H46FN5O/c1-3-4-30-57(71)59(48-23-12-11-18-41(48)2)58-53(26-17-27-54(58)65)63-66-62(46-33-31-44(32-34-46)42-19-7-5-8-20-42)67-64(68-63)70-56-29-16-14-25-50(56)52-40-39-51-49-24-13-15-28-55(49)69(60(51)61(52)70)47-37-35-45(36-38-47)43-21-9-6-10-22-43/h3-41,71H,1-2H3/b4-3-,57-30+,59-48-.
What are the key properties of (1E,2E,4Z)-1-[2-fluoro-6-[4-(4-phenylphenyl)-6-[11-(4-phenylphenyl)indolo[2,3-a]carbazol-12-yl]-1,3,5-triazin-2-yl]phenyl]-1-(6-methylcyclohexa-2,4-dien-1-ylidene)hexa-2,4-dien-2-ol?
(1E,2E,4Z)-1-[2-fluoro-6-[4-(4-phenylphenyl)-6-[11-(4-phenylphenyl)indolo[2,3-a]carbazol-12-yl]-1,3,5-triazin-2-yl]phenyl]-1-(6-methylcyclohexa-2,4-dien-1-ylidene)hexa-2,4-dien-2-ol has a molecular weight of 920.10 g/mol, XLogP of 16.41, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,2E,4Z)-1-[2-fluoro-6-[4-(4-phenylphenyl)-6-[11-(4-phenylphenyl)indolo[2,3-a]carbazol-12-yl]-1,3,5-triazin-2-yl]phenyl]-1-(6-methylcyclohexa-2,4-dien-1-ylidene)hexa-2,4-dien-2-ol is sourced from PubChem (CID 167048569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).