N-(4-fluoro-3-phenylphenyl)-9-phenyl-N-[4-[4-(3-phenyl-N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]carbazol-3-amine

C72H49FN4 — CID 129265901

IUPACN-(4-fluoro-3-phenylphenyl)-9-phenyl-N-[4-[4-(3-phenyl-N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]carbazol-3-amine
SMILESFc1ccc(N(c2ccc(-c3ccc(N(c4cccc(-c5ccccc5)c4)c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3)cc2)c2ccc3c(c2)c2ccccc2n3-c2ccccc2)cc1-c1ccccc1
InChIInChI=1S/C72H49FN4/c73-68-43-40-60(47-65(68)53-20-7-2-8-21-53)75(62-42-45-72-67(49-62)64-29-14-16-31-70(64)77(72)56-25-11-4-12-26-56)58-38-34-52(35-39-58)51-32-36-57(37-33-51)74(59-27-17-22-54(46-59)50-18-5-1-6-19-50)61-41-44-71-66(48-61)63-28-13-15-30-69(63)76(71)55-23-9-3-10-24-55/h1-49H
InChIKeyPLPMLXXABYAYSR-UHFFFAOYSA-N
MW989.21 g/mol
LogP19.96
Rot. Bonds11

About N-(4-fluoro-3-phenylphenyl)-9-phenyl-N-[4-[4-(3-phenyl-N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]carbazol-3-amine

N-(4-fluoro-3-phenylphenyl)-9-phenyl-N-[4-[4-(3-phenyl-N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]carbazol-3-amine (PubChem CID 129265901) has the molecular formula C72H49FN4 and a molecular weight of 989.21 g/mol. Its IUPAC name is N-(4-fluoro-3-phenylphenyl)-9-phenyl-N-[4-[4-(3-phenyl-N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]carbazol-3-amine.

Molecular Properties

Compound NameN-(4-fluoro-3-phenylphenyl)-9-phenyl-N-[4-[4-(3-phenyl-N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]carbazol-3-amine
PubChem CID129265901
Molecular FormulaC72H49FN4
Molecular Weight989.21 g/mol
Exact Mass988.39
IUPAC NameN-(4-fluoro-3-phenylphenyl)-9-phenyl-N-[4-[4-(3-phenyl-N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]carbazol-3-amine
SMILESFc1ccc(N(c2ccc(-c3ccc(N(c4cccc(-c5ccccc5)c4)c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3)cc2)c2ccc3c(c2)c2ccccc2n3-c2ccccc2)cc1-c1ccccc1
InChIInChI=1S/C72H49FN4/c73-68-43-40-60(47-65(68)53-20-7-2-8-21-53)75(62-42-45-72-67(49-62)64-29-14-16-31-70(64)77(72)56-25-11-4-12-26-56)58-38-34-52(35-39-58)51-32-36-57(37-33-51)74(59-27-17-22-54(46-59)50-18-5-1-6-19-50)61-41-44-71-66(48-61)63-28-13-15-30-69(63)76(71)55-23-9-3-10-24-55/h1-49H
InChIKeyPLPMLXXABYAYSR-UHFFFAOYSA-N
XLogP19.96
TPSA16.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500989.21
LogP ≤ 519.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-3-phenylphenyl)-9-phenyl-N-[4-[4-(3-phenyl-N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]carbazol-3-amine?
The IUPAC name of N-(4-fluoro-3-phenylphenyl)-9-phenyl-N-[4-[4-(3-phenyl-N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]carbazol-3-amine (CID 129265901) is N-(4-fluoro-3-phenylphenyl)-9-phenyl-N-[4-[4-(3-phenyl-N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]carbazol-3-amine.
What is the SMILES notation for N-(4-fluoro-3-phenylphenyl)-9-phenyl-N-[4-[4-(3-phenyl-N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]carbazol-3-amine?
The canonical SMILES for N-(4-fluoro-3-phenylphenyl)-9-phenyl-N-[4-[4-(3-phenyl-N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]carbazol-3-amine is Fc1ccc(N(c2ccc(-c3ccc(N(c4cccc(-c5ccccc5)c4)c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3)cc2)c2ccc3c(c2)c2ccccc2n3-c2ccccc2)cc1-c1ccccc1.
What is the InChIKey of N-(4-fluoro-3-phenylphenyl)-9-phenyl-N-[4-[4-(3-phenyl-N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]carbazol-3-amine?
The InChIKey is PLPMLXXABYAYSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H49FN4/c73-68-43-40-60(47-65(68)53-20-7-2-8-21-53)75(62-42-45-72-67(49-62)64-29-14-16-31-70(64)77(72)56-25-11-4-12-26-56)58-38-34-52(35-39-58)51-32-36-57(37-33-51)74(59-27-17-22-54(46-59)50-18-5-1-6-19-50)61-41-44-71-66(48-61)63-28-13-15-30-69(63)76(71)55-23-9-3-10-24-55/h1-49H.
What are the key properties of N-(4-fluoro-3-phenylphenyl)-9-phenyl-N-[4-[4-(3-phenyl-N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]carbazol-3-amine?
N-(4-fluoro-3-phenylphenyl)-9-phenyl-N-[4-[4-(3-phenyl-N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]carbazol-3-amine has a molecular weight of 989.21 g/mol, XLogP of 19.96, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-3-phenylphenyl)-9-phenyl-N-[4-[4-(3-phenyl-N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]carbazol-3-amine is sourced from PubChem (CID 129265901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).