(Z)-3-[3-fluoro-5-[4-(1-methylcyclohexa-2,4-dien-1-yl)phenyl]phenyl]-N-[[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]methyl]prop-1-ene-1,3-diamine

C53H43FN4 — CID 90069523

IUPAC(Z)-3-[3-fluoro-5-[4-(1-methylcyclohexa-2,4-dien-1-yl)phenyl]phenyl]-N-[[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]methyl]prop-1-ene-1,3-diamine
SMILESCC1(c2ccc(-c3cc(F)cc(C(N)/C=C\NCn4c5ccccc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc54)c3)cc2)C=CC=CC1
InChIInChI=1S/C53H43FN4/c1-53(27-10-3-11-28-53)41-22-18-36(19-23-41)39-30-40(32-42(54)31-39)48(55)26-29-56-35-57-49-16-8-6-14-44(49)46-33-37(20-24-50(46)57)38-21-25-52-47(34-38)45-15-7-9-17-51(45)58(52)43-12-4-2-5-13-43/h2-27,29-34,48,56H,28,35,55H2,1H3/b29-26-
InChIKeyAJDWKQXQBTVVDW-WCTVFOPTSA-N
MW754.95 g/mol
LogP12.90
Rot. Bonds9

About (Z)-3-[3-fluoro-5-[4-(1-methylcyclohexa-2,4-dien-1-yl)phenyl]phenyl]-N-[[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]methyl]prop-1-ene-1,3-diamine

(Z)-3-[3-fluoro-5-[4-(1-methylcyclohexa-2,4-dien-1-yl)phenyl]phenyl]-N-[[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]methyl]prop-1-ene-1,3-diamine (PubChem CID 90069523) has the molecular formula C53H43FN4 and a molecular weight of 754.95 g/mol. Its IUPAC name is (Z)-3-[3-fluoro-5-[4-(1-methylcyclohexa-2,4-dien-1-yl)phenyl]phenyl]-N-[[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]methyl]prop-1-ene-1,3-diamine.

Molecular Properties

Compound Name(Z)-3-[3-fluoro-5-[4-(1-methylcyclohexa-2,4-dien-1-yl)phenyl]phenyl]-N-[[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]methyl]prop-1-ene-1,3-diamine
PubChem CID90069523
Molecular FormulaC53H43FN4
Molecular Weight754.95 g/mol
Exact Mass754.35
IUPAC Name(Z)-3-[3-fluoro-5-[4-(1-methylcyclohexa-2,4-dien-1-yl)phenyl]phenyl]-N-[[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]methyl]prop-1-ene-1,3-diamine
SMILESCC1(c2ccc(-c3cc(F)cc(C(N)/C=C\NCn4c5ccccc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc54)c3)cc2)C=CC=CC1
InChIInChI=1S/C53H43FN4/c1-53(27-10-3-11-28-53)41-22-18-36(19-23-41)39-30-40(32-42(54)31-39)48(55)26-29-56-35-57-49-16-8-6-14-44(49)46-33-37(20-24-50(46)57)38-21-25-52-47(34-38)45-15-7-9-17-51(45)58(52)43-12-4-2-5-13-43/h2-27,29-34,48,56H,28,35,55H2,1H3/b29-26-
InChIKeyAJDWKQXQBTVVDW-WCTVFOPTSA-N
XLogP12.90
TPSA47.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.95
LogP ≤ 512.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (Z)-3-[3-fluoro-5-[4-(1-methylcyclohexa-2,4-dien-1-yl)phenyl]phenyl]-N-[[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]methyl]prop-1-ene-1,3-diamine with MolForge

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Related Compounds

3-[9-[4-(1-methylcyclohexa-2,4-dien-1-yl)phenyl]carbazol-3-yl]-9-(3-phenylphenyl)carbazole
CID 163618215
3-(9H-carbazol-3-yl)-9-[4-(1-methylcyclohexa-2,4-dien-1-yl)phenyl]carbazole
CID 166670351
3,9-diphenyl-6-[3-(9-phenylcarbazol-3-yl)-5-(4-phenylphenyl)phenyl]carbazole
CID 122492191
3-[9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 90085403
3-(4-carbazol-9-ylphenyl)-9-phenylcarbazole
CID 20685483
2-[4-[9-(3,5-diphenylphenyl)-10-[3-(1-methylcyclohexa-2,4-dien-1-yl)-5-phenylphenyl]anthracen-2-yl]phenyl]-1-phenylbenzimidazole
CID 155335220
9-phenyl-2-[3-phenyl-5-(9-phenylcarbazol-3-yl)phenyl]carbazole
CID 129225606
N-phenyl-4-(9-phenylcarbazol-3-yl)-N-propan-2-ylaniline
CID 134236462
N-(4-fluorophenyl)-4-(9-phenylcarbazol-3-yl)aniline
CID 59828035
2-(6,9-diphenylcarbazol-3-yl)-6,9-diphenylcarbazole;3,9-diphenyl-6-(9-phenylcarbazol-2-yl)carbazole;9-phenyl-3-(9-phenylcarbazol-2-yl)-6-(4-phenylphenyl)carbazole
CID 161163873
9-phenyl-3-[4-[3-(4-phenylphenyl)carbazol-9-yl]phenyl]carbazole
CID 126682013
3-(6,9-diphenylcarbazol-3-yl)-6,9-diphenylcarbazole;3,9-diphenyl-6-(9-phenylcarbazol-3-yl)carbazole;9-(4-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-3-yl]carbazole
CID 158667860

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-fluoro-5-[4-(1-methylcyclohexa-2,4-dien-1-yl)phenyl]phenyl]-N-[[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]methyl]prop-1-ene-1,3-diamine?
The IUPAC name of (Z)-3-[3-fluoro-5-[4-(1-methylcyclohexa-2,4-dien-1-yl)phenyl]phenyl]-N-[[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]methyl]prop-1-ene-1,3-diamine (CID 90069523) is (Z)-3-[3-fluoro-5-[4-(1-methylcyclohexa-2,4-dien-1-yl)phenyl]phenyl]-N-[[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]methyl]prop-1-ene-1,3-diamine.
What is the SMILES notation for (Z)-3-[3-fluoro-5-[4-(1-methylcyclohexa-2,4-dien-1-yl)phenyl]phenyl]-N-[[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]methyl]prop-1-ene-1,3-diamine?
The canonical SMILES for (Z)-3-[3-fluoro-5-[4-(1-methylcyclohexa-2,4-dien-1-yl)phenyl]phenyl]-N-[[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]methyl]prop-1-ene-1,3-diamine is CC1(c2ccc(-c3cc(F)cc(C(N)/C=C\NCn4c5ccccc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc54)c3)cc2)C=CC=CC1.
What is the InChIKey of (Z)-3-[3-fluoro-5-[4-(1-methylcyclohexa-2,4-dien-1-yl)phenyl]phenyl]-N-[[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]methyl]prop-1-ene-1,3-diamine?
The InChIKey is AJDWKQXQBTVVDW-WCTVFOPTSA-N. The full InChI is InChI=1S/C53H43FN4/c1-53(27-10-3-11-28-53)41-22-18-36(19-23-41)39-30-40(32-42(54)31-39)48(55)26-29-56-35-57-49-16-8-6-14-44(49)46-33-37(20-24-50(46)57)38-21-25-52-47(34-38)45-15-7-9-17-51(45)58(52)43-12-4-2-5-13-43/h2-27,29-34,48,56H,28,35,55H2,1H3/b29-26-.
What are the key properties of (Z)-3-[3-fluoro-5-[4-(1-methylcyclohexa-2,4-dien-1-yl)phenyl]phenyl]-N-[[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]methyl]prop-1-ene-1,3-diamine?
(Z)-3-[3-fluoro-5-[4-(1-methylcyclohexa-2,4-dien-1-yl)phenyl]phenyl]-N-[[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]methyl]prop-1-ene-1,3-diamine has a molecular weight of 754.95 g/mol, XLogP of 12.90, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-fluoro-5-[4-(1-methylcyclohexa-2,4-dien-1-yl)phenyl]phenyl]-N-[[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]methyl]prop-1-ene-1,3-diamine is sourced from PubChem (CID 90069523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).