2-N,4-N-bis[3,3-bis(4-fluorophenyl)benzo[f]chromen-5-yl]-6-chloro-1,3,5-triazine-2,4-diamine

C53H32ClF4N5O2 — CID 102411309

IUPAC2-N,4-N-bis[3,3-bis(4-fluorophenyl)benzo[f]chromen-5-yl]-6-chloro-1,3,5-triazine-2,4-diamine
SMILESFc1ccc(C2(c3ccc(F)cc3)C=Cc3c(c(Nc4nc(Cl)nc(Nc5cc6ccccc6c6c5OC(c5ccc(F)cc5)(c5ccc(F)cc5)C=C6)n4)cc4ccccc34)O2)cc1
InChIInChI=1S/C53H32ClF4N5O2/c54-49-61-50(59-45-29-31-5-1-3-7-41(31)43-25-27-52(64-47(43)45,33-9-17-37(55)18-10-33)34-11-19-38(56)20-12-34)63-51(62-49)60-46-30-32-6-2-4-8-42(32)44-26-28-53(65-48(44)46,35-13-21-39(57)22-14-35)36-15-23-40(58)24-16-36/h1-30H,(H2,59,60,61,62,63)
InChIKeyMDZJBUUAAQBMMF-UHFFFAOYSA-N
MW882.32 g/mol
LogP13.57
Rot. Bonds8

About 2-N,4-N-bis[3,3-bis(4-fluorophenyl)benzo[f]chromen-5-yl]-6-chloro-1,3,5-triazine-2,4-diamine

2-N,4-N-bis[3,3-bis(4-fluorophenyl)benzo[f]chromen-5-yl]-6-chloro-1,3,5-triazine-2,4-diamine (PubChem CID 102411309) has the molecular formula C53H32ClF4N5O2 and a molecular weight of 882.32 g/mol. Its IUPAC name is 2-N,4-N-bis[3,3-bis(4-fluorophenyl)benzo[f]chromen-5-yl]-6-chloro-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N,4-N-bis[3,3-bis(4-fluorophenyl)benzo[f]chromen-5-yl]-6-chloro-1,3,5-triazine-2,4-diamine
PubChem CID102411309
Molecular FormulaC53H32ClF4N5O2
Molecular Weight882.32 g/mol
Exact Mass881.22
IUPAC Name2-N,4-N-bis[3,3-bis(4-fluorophenyl)benzo[f]chromen-5-yl]-6-chloro-1,3,5-triazine-2,4-diamine
SMILESFc1ccc(C2(c3ccc(F)cc3)C=Cc3c(c(Nc4nc(Cl)nc(Nc5cc6ccccc6c6c5OC(c5ccc(F)cc5)(c5ccc(F)cc5)C=C6)n4)cc4ccccc34)O2)cc1
InChIInChI=1S/C53H32ClF4N5O2/c54-49-61-50(59-45-29-31-5-1-3-7-41(31)43-25-27-52(64-47(43)45,33-9-17-37(55)18-10-33)34-11-19-38(56)20-12-34)63-51(62-49)60-46-30-32-6-2-4-8-42(32)44-26-28-53(65-48(44)46,35-13-21-39(57)22-14-35)36-15-23-40(58)24-16-36/h1-30H,(H2,59,60,61,62,63)
InChIKeyMDZJBUUAAQBMMF-UHFFFAOYSA-N
XLogP13.57
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500882.32
LogP ≤ 513.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-N,4-N-bis[3,3-bis(4-fluorophenyl)benzo[f]chromen-5-yl]-6-chloro-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N,4-N-bis[3,3-bis(4-fluorophenyl)benzo[f]chromen-5-yl]-6-chloro-1,3,5-triazine-2,4-diamine (CID 102411309) is 2-N,4-N-bis[3,3-bis(4-fluorophenyl)benzo[f]chromen-5-yl]-6-chloro-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N,4-N-bis[3,3-bis(4-fluorophenyl)benzo[f]chromen-5-yl]-6-chloro-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N,4-N-bis[3,3-bis(4-fluorophenyl)benzo[f]chromen-5-yl]-6-chloro-1,3,5-triazine-2,4-diamine is Fc1ccc(C2(c3ccc(F)cc3)C=Cc3c(c(Nc4nc(Cl)nc(Nc5cc6ccccc6c6c5OC(c5ccc(F)cc5)(c5ccc(F)cc5)C=C6)n4)cc4ccccc34)O2)cc1.
What is the InChIKey of 2-N,4-N-bis[3,3-bis(4-fluorophenyl)benzo[f]chromen-5-yl]-6-chloro-1,3,5-triazine-2,4-diamine?
The InChIKey is MDZJBUUAAQBMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H32ClF4N5O2/c54-49-61-50(59-45-29-31-5-1-3-7-41(31)43-25-27-52(64-47(43)45,33-9-17-37(55)18-10-33)34-11-19-38(56)20-12-34)63-51(62-49)60-46-30-32-6-2-4-8-42(32)44-26-28-53(65-48(44)46,35-13-21-39(57)22-14-35)36-15-23-40(58)24-16-36/h1-30H,(H2,59,60,61,62,63).
What are the key properties of 2-N,4-N-bis[3,3-bis(4-fluorophenyl)benzo[f]chromen-5-yl]-6-chloro-1,3,5-triazine-2,4-diamine?
2-N,4-N-bis[3,3-bis(4-fluorophenyl)benzo[f]chromen-5-yl]-6-chloro-1,3,5-triazine-2,4-diamine has a molecular weight of 882.32 g/mol, XLogP of 13.57, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,4-N-bis[3,3-bis(4-fluorophenyl)benzo[f]chromen-5-yl]-6-chloro-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 102411309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).