(1Z,3Z)-1-[2-[3,6-bis(3,5-difluorophenyl)carbazol-9-yl]phenyl]-4-pyridin-3-ylbuta-1,3-diene-1,4-diamine

C39H26F4N4 — CID 163700564

IUPAC(1Z,3Z)-1-[2-[3,6-bis(3,5-difluorophenyl)carbazol-9-yl]phenyl]-4-pyridin-3-ylbuta-1,3-diene-1,4-diamine
SMILESN/C(=C\C=C(/N)c1ccccc1-n1c2ccc(-c3cc(F)cc(F)c3)cc2c2cc(-c3cc(F)cc(F)c3)ccc21)c1cccnc1
InChIInChI=1S/C39H26F4N4/c40-28-14-26(15-29(41)20-28)23-7-11-38-33(18-23)34-19-24(27-16-30(42)21-31(43)17-27)8-12-39(34)47(38)37-6-2-1-5-32(37)36(45)10-9-35(44)25-4-3-13-46-22-25/h1-22H,44-45H2/b35-9-,36-10-
InChIKeyKAPMWKQHGRPDIL-UCYOKYLLSA-N
MW626.66 g/mol
LogP9.37
Rot. Bonds6

About (1Z,3Z)-1-[2-[3,6-bis(3,5-difluorophenyl)carbazol-9-yl]phenyl]-4-pyridin-3-ylbuta-1,3-diene-1,4-diamine

(1Z,3Z)-1-[2-[3,6-bis(3,5-difluorophenyl)carbazol-9-yl]phenyl]-4-pyridin-3-ylbuta-1,3-diene-1,4-diamine (PubChem CID 163700564) has the molecular formula C39H26F4N4 and a molecular weight of 626.66 g/mol. Its IUPAC name is (1Z,3Z)-1-[2-[3,6-bis(3,5-difluorophenyl)carbazol-9-yl]phenyl]-4-pyridin-3-ylbuta-1,3-diene-1,4-diamine.

Molecular Properties

Compound Name(1Z,3Z)-1-[2-[3,6-bis(3,5-difluorophenyl)carbazol-9-yl]phenyl]-4-pyridin-3-ylbuta-1,3-diene-1,4-diamine
PubChem CID163700564
Molecular FormulaC39H26F4N4
Molecular Weight626.66 g/mol
Exact Mass626.21
IUPAC Name(1Z,3Z)-1-[2-[3,6-bis(3,5-difluorophenyl)carbazol-9-yl]phenyl]-4-pyridin-3-ylbuta-1,3-diene-1,4-diamine
SMILESN/C(=C\C=C(/N)c1ccccc1-n1c2ccc(-c3cc(F)cc(F)c3)cc2c2cc(-c3cc(F)cc(F)c3)ccc21)c1cccnc1
InChIInChI=1S/C39H26F4N4/c40-28-14-26(15-29(41)20-28)23-7-11-38-33(18-23)34-19-24(27-16-30(42)21-31(43)17-27)8-12-39(34)47(38)37-6-2-1-5-32(37)36(45)10-9-35(44)25-4-3-13-46-22-25/h1-22H,44-45H2/b35-9-,36-10-
InChIKeyKAPMWKQHGRPDIL-UCYOKYLLSA-N
XLogP9.37
TPSA69.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.66
LogP ≤ 59.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,6-bis(3,5-difluorophenyl)-9-[2-(6-pyridin-3-ylpyridazin-3-yl)phenyl]carbazole
CID 169284924
3,6-bis(3,5-difluorophenyl)-9-(2-phenylphenyl)carbazole
CID 169284749
3,6-bis[3,5-bis(3,5-difluorophenyl)phenyl]-9-[2-(3,5-ditert-butylphenyl)phenyl]carbazole
CID 169284769
9-[2,3-bis(3,6-diphenylcarbazol-9-yl)-5-[4-pyridin-3-yl-3,5-bis(trifluoromethyl)phenyl]phenyl]-3,6-diphenylcarbazole
CID 138700405
3,6-bis[3,5-bis(2-tert-butylphenyl)phenyl]-9-[2-(3,5-difluorophenyl)phenyl]carbazole
CID 169284758
9-[4-(3,5-difluorophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole
CID 138565238
9-[4-(3,5-difluorophenyl)-3-[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-2-(trifluoromethyl)phenyl]-3,6-di(pyrimidin-2-yl)carbazole
CID 148709350
2-[9-[3-[3,6-bis(2-cyanophenyl)carbazol-9-yl]-5-(3,5-difluorophenyl)-2-(trifluoromethyl)phenyl]-6-(2-cyanophenyl)carbazol-3-yl]benzonitrile
CID 154960288
2-(3,5-difluorophenyl)-4,5-bis(3,6-diphenylcarbazol-9-yl)benzonitrile
CID 154959925
9-[4-(3,5-difluorophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-(3-methylphenyl)carbazole
CID 138565345
3,6-bis(4-naphthalen-2-ylphenyl)-9-pyridin-3-ylcarbazole
CID 177074748
3-carbazol-9-yl-9-[5-(3,5-difluorophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 138565341

Frequently Asked Questions

What is the IUPAC name of (1Z,3Z)-1-[2-[3,6-bis(3,5-difluorophenyl)carbazol-9-yl]phenyl]-4-pyridin-3-ylbuta-1,3-diene-1,4-diamine?
The IUPAC name of (1Z,3Z)-1-[2-[3,6-bis(3,5-difluorophenyl)carbazol-9-yl]phenyl]-4-pyridin-3-ylbuta-1,3-diene-1,4-diamine (CID 163700564) is (1Z,3Z)-1-[2-[3,6-bis(3,5-difluorophenyl)carbazol-9-yl]phenyl]-4-pyridin-3-ylbuta-1,3-diene-1,4-diamine.
What is the SMILES notation for (1Z,3Z)-1-[2-[3,6-bis(3,5-difluorophenyl)carbazol-9-yl]phenyl]-4-pyridin-3-ylbuta-1,3-diene-1,4-diamine?
The canonical SMILES for (1Z,3Z)-1-[2-[3,6-bis(3,5-difluorophenyl)carbazol-9-yl]phenyl]-4-pyridin-3-ylbuta-1,3-diene-1,4-diamine is N/C(=C\C=C(/N)c1ccccc1-n1c2ccc(-c3cc(F)cc(F)c3)cc2c2cc(-c3cc(F)cc(F)c3)ccc21)c1cccnc1.
What is the InChIKey of (1Z,3Z)-1-[2-[3,6-bis(3,5-difluorophenyl)carbazol-9-yl]phenyl]-4-pyridin-3-ylbuta-1,3-diene-1,4-diamine?
The InChIKey is KAPMWKQHGRPDIL-UCYOKYLLSA-N. The full InChI is InChI=1S/C39H26F4N4/c40-28-14-26(15-29(41)20-28)23-7-11-38-33(18-23)34-19-24(27-16-30(42)21-31(43)17-27)8-12-39(34)47(38)37-6-2-1-5-32(37)36(45)10-9-35(44)25-4-3-13-46-22-25/h1-22H,44-45H2/b35-9-,36-10-.
What are the key properties of (1Z,3Z)-1-[2-[3,6-bis(3,5-difluorophenyl)carbazol-9-yl]phenyl]-4-pyridin-3-ylbuta-1,3-diene-1,4-diamine?
(1Z,3Z)-1-[2-[3,6-bis(3,5-difluorophenyl)carbazol-9-yl]phenyl]-4-pyridin-3-ylbuta-1,3-diene-1,4-diamine has a molecular weight of 626.66 g/mol, XLogP of 9.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3Z)-1-[2-[3,6-bis(3,5-difluorophenyl)carbazol-9-yl]phenyl]-4-pyridin-3-ylbuta-1,3-diene-1,4-diamine is sourced from PubChem (CID 163700564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).