N-[4-(6,7-dihydrodibenzo-p-dioxin-1-yl)phenyl]-N-[4-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]phenyl]-9-phenylcarbazol-3-amine

C48H37FN2O2 — CID 126636147

IUPACN-[4-(6,7-dihydrodibenzo-p-dioxin-1-yl)phenyl]-N-[4-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]phenyl]-9-phenylcarbazol-3-amine
SMILESC/C(F)=C\C=C(/C)c1ccc(N(c2ccc(-c3cccc4c3OC3=C(CCC=C3)O4)cc2)c2ccc3c(c2)c2ccccc2n3-c2ccccc2)cc1
InChIInChI=1S/C48H37FN2O2/c1-32(19-20-33(2)49)34-21-25-37(26-22-34)50(39-29-30-44-42(31-39)41-13-6-7-15-43(41)51(44)36-11-4-3-5-12-36)38-27-23-35(24-28-38)40-14-10-18-47-48(40)53-46-17-9-8-16-45(46)52-47/h3-7,9-15,17-31H,8,16H2,1-2H3/b32-19+,33-20+
InChIKeyWQIYIBBCICOCEQ-CRDPYYQKSA-N
MW692.83 g/mol
LogP13.53
Rot. Bonds7

About N-[4-(6,7-dihydrodibenzo-p-dioxin-1-yl)phenyl]-N-[4-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]phenyl]-9-phenylcarbazol-3-amine

N-[4-(6,7-dihydrodibenzo-p-dioxin-1-yl)phenyl]-N-[4-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]phenyl]-9-phenylcarbazol-3-amine (PubChem CID 126636147) has the molecular formula C48H37FN2O2 and a molecular weight of 692.83 g/mol. Its IUPAC name is N-[4-(6,7-dihydrodibenzo-p-dioxin-1-yl)phenyl]-N-[4-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]phenyl]-9-phenylcarbazol-3-amine.

Molecular Properties

Compound NameN-[4-(6,7-dihydrodibenzo-p-dioxin-1-yl)phenyl]-N-[4-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]phenyl]-9-phenylcarbazol-3-amine
PubChem CID126636147
Molecular FormulaC48H37FN2O2
Molecular Weight692.83 g/mol
Exact Mass692.28
IUPAC NameN-[4-(6,7-dihydrodibenzo-p-dioxin-1-yl)phenyl]-N-[4-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]phenyl]-9-phenylcarbazol-3-amine
SMILESC/C(F)=C\C=C(/C)c1ccc(N(c2ccc(-c3cccc4c3OC3=C(CCC=C3)O4)cc2)c2ccc3c(c2)c2ccccc2n3-c2ccccc2)cc1
InChIInChI=1S/C48H37FN2O2/c1-32(19-20-33(2)49)34-21-25-37(26-22-34)50(39-29-30-44-42(31-39)41-13-6-7-15-43(41)51(44)36-11-4-3-5-12-36)38-27-23-35(24-28-38)40-14-10-18-47-48(40)53-46-17-9-8-16-45(46)52-47/h3-7,9-15,17-31H,8,16H2,1-2H3/b32-19+,33-20+
InChIKeyWQIYIBBCICOCEQ-CRDPYYQKSA-N
XLogP13.53
TPSA26.63 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.83
LogP ≤ 513.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[4-(6,7-dihydrodibenzo-p-dioxin-1-yl)phenyl]-N-[4-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]phenyl]-9-phenylcarbazol-3-amine with MolForge

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Related Compounds

[3-(2,3-Dihydro-1,4-benzodioxin-6-yl)-1,2-diphenyl-5-indolyl]methanol
CID 44142269
9-ethyl-3-N,3-N,6-N,6-N-tetrakis(4-methoxyphenyl)carbazole-3,6-diamine
CID 154717251
6-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-9-(methoxymethyl)-N,N-dimethylcarbazol-3-amine
CID 58160203
9-[3-[4-(3-Carbazol-9-yl-2-fluorophenyl)-2,5-dimethoxyphenyl]-2-fluorophenyl]carbazole
CID 59147030
3-N,6-N-diphenyl-3-N,6-N,9-tris[4-(1,2,2-trifluoroethenoxy)phenyl]carbazole-3,6-diamine
CID 59582206
9-Phenyl-3,6-bis[4-(1,2,2-trifluoroethenoxy)phenyl]carbazole
CID 59582224
3-N,6-N,9-triphenyl-3-N,6-N-bis[4-(1,2,2-trifluoroethenoxy)phenyl]carbazole-3,6-diamine
CID 59582226
9-[4-[4-[4-(3,5-Difluoro-4-methylphenyl)phenyl]phenoxy]phenyl]carbazole
CID 59629481
9-(4-fluorophenyl)-N-(4-isocyanophenyl)-N-(4-phenoxyphenyl)-6-triphenylsilylcarbazol-3-amine
CID 59720533
N-(4-fluorophenyl)-N-(4-phenoxyphenyl)-9-phenyl-6-triphenylsilylcarbazol-3-amine
CID 59720536
9-(4-fluorophenyl)-N-naphthalen-2-yl-N-(4-phenoxyphenyl)-6-triphenylsilylcarbazol-3-amine
CID 59720544
9-(4-fluorophenyl)-N-(4-phenoxyphenyl)-N-(9-phenylcarbazol-3-yl)-6-triphenylsilylcarbazol-3-amine
CID 59720546

Frequently Asked Questions

What is the IUPAC name of N-[4-(6,7-dihydrodibenzo-p-dioxin-1-yl)phenyl]-N-[4-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]phenyl]-9-phenylcarbazol-3-amine?
The IUPAC name of N-[4-(6,7-dihydrodibenzo-p-dioxin-1-yl)phenyl]-N-[4-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]phenyl]-9-phenylcarbazol-3-amine (CID 126636147) is N-[4-(6,7-dihydrodibenzo-p-dioxin-1-yl)phenyl]-N-[4-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]phenyl]-9-phenylcarbazol-3-amine.
What is the SMILES notation for N-[4-(6,7-dihydrodibenzo-p-dioxin-1-yl)phenyl]-N-[4-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]phenyl]-9-phenylcarbazol-3-amine?
The canonical SMILES for N-[4-(6,7-dihydrodibenzo-p-dioxin-1-yl)phenyl]-N-[4-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]phenyl]-9-phenylcarbazol-3-amine is C/C(F)=C\C=C(/C)c1ccc(N(c2ccc(-c3cccc4c3OC3=C(CCC=C3)O4)cc2)c2ccc3c(c2)c2ccccc2n3-c2ccccc2)cc1.
What is the InChIKey of N-[4-(6,7-dihydrodibenzo-p-dioxin-1-yl)phenyl]-N-[4-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]phenyl]-9-phenylcarbazol-3-amine?
The InChIKey is WQIYIBBCICOCEQ-CRDPYYQKSA-N. The full InChI is InChI=1S/C48H37FN2O2/c1-32(19-20-33(2)49)34-21-25-37(26-22-34)50(39-29-30-44-42(31-39)41-13-6-7-15-43(41)51(44)36-11-4-3-5-12-36)38-27-23-35(24-28-38)40-14-10-18-47-48(40)53-46-17-9-8-16-45(46)52-47/h3-7,9-15,17-31H,8,16H2,1-2H3/b32-19+,33-20+.
What are the key properties of N-[4-(6,7-dihydrodibenzo-p-dioxin-1-yl)phenyl]-N-[4-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]phenyl]-9-phenylcarbazol-3-amine?
N-[4-(6,7-dihydrodibenzo-p-dioxin-1-yl)phenyl]-N-[4-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]phenyl]-9-phenylcarbazol-3-amine has a molecular weight of 692.83 g/mol, XLogP of 13.53, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6,7-dihydrodibenzo-p-dioxin-1-yl)phenyl]-N-[4-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]phenyl]-9-phenylcarbazol-3-amine is sourced from PubChem (CID 126636147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).