5-[4-[4-[3,5-difluoro-4-(1H-pyrrolo[3,2-h]quinolin-4-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]-2,6-difluorophenyl]-1,10-phenanthroline

C48H25F4N7 — CID 137484614

IUPAC5-[4-[4-[3,5-difluoro-4-(1H-pyrrolo[3,2-h]quinolin-4-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]-2,6-difluorophenyl]-1,10-phenanthroline
SMILESFc1cc(-c2nc(-c3cc(F)c(-c4cc5cccnc5c5[nH]ccc45)c(F)c3)nc(-c3ccc4ccccc4c3)n2)cc(F)c1-c1cc2cccnc2c2ncccc12
InChIInChI=1S/C48H25F4N7/c49-36-21-30(22-37(50)40(36)34-19-27-8-3-14-53-42(27)44-32(34)10-5-16-55-44)47-57-46(29-12-11-25-6-1-2-7-26(25)18-29)58-48(59-47)31-23-38(51)41(39(52)24-31)35-20-28-9-4-15-54-43(28)45-33(35)13-17-56-45/h1-24,56H
InChIKeyPAKVWCPZXKYBKQ-UHFFFAOYSA-N
MW775.77 g/mol
LogP12.04
Rot. Bonds5

About 5-[4-[4-[3,5-difluoro-4-(1H-pyrrolo[3,2-h]quinolin-4-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]-2,6-difluorophenyl]-1,10-phenanthroline

5-[4-[4-[3,5-difluoro-4-(1H-pyrrolo[3,2-h]quinolin-4-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]-2,6-difluorophenyl]-1,10-phenanthroline (PubChem CID 137484614) has the molecular formula C48H25F4N7 and a molecular weight of 775.77 g/mol. Its IUPAC name is 5-[4-[4-[3,5-difluoro-4-(1H-pyrrolo[3,2-h]quinolin-4-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]-2,6-difluorophenyl]-1,10-phenanthroline.

Molecular Properties

Compound Name5-[4-[4-[3,5-difluoro-4-(1H-pyrrolo[3,2-h]quinolin-4-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]-2,6-difluorophenyl]-1,10-phenanthroline
PubChem CID137484614
Molecular FormulaC48H25F4N7
Molecular Weight775.77 g/mol
Exact Mass775.21
IUPAC Name5-[4-[4-[3,5-difluoro-4-(1H-pyrrolo[3,2-h]quinolin-4-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]-2,6-difluorophenyl]-1,10-phenanthroline
SMILESFc1cc(-c2nc(-c3cc(F)c(-c4cc5cccnc5c5[nH]ccc45)c(F)c3)nc(-c3ccc4ccccc4c3)n2)cc(F)c1-c1cc2cccnc2c2ncccc12
InChIInChI=1S/C48H25F4N7/c49-36-21-30(22-37(50)40(36)34-19-27-8-3-14-53-42(27)44-32(34)10-5-16-55-44)47-57-46(29-12-11-25-6-1-2-7-26(25)18-29)58-48(59-47)31-23-38(51)41(39(52)24-31)35-20-28-9-4-15-54-43(28)45-33(35)13-17-56-45/h1-24,56H
InChIKeyPAKVWCPZXKYBKQ-UHFFFAOYSA-N
XLogP12.04
TPSA93.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.77
LogP ≤ 512.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[3,5-difluoro-4-(1H-pyrrolo[3,2-h]quinolin-4-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]-2,6-difluorophenyl]-1,10-phenanthroline?
The IUPAC name of 5-[4-[4-[3,5-difluoro-4-(1H-pyrrolo[3,2-h]quinolin-4-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]-2,6-difluorophenyl]-1,10-phenanthroline (CID 137484614) is 5-[4-[4-[3,5-difluoro-4-(1H-pyrrolo[3,2-h]quinolin-4-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]-2,6-difluorophenyl]-1,10-phenanthroline.
What is the SMILES notation for 5-[4-[4-[3,5-difluoro-4-(1H-pyrrolo[3,2-h]quinolin-4-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]-2,6-difluorophenyl]-1,10-phenanthroline?
The canonical SMILES for 5-[4-[4-[3,5-difluoro-4-(1H-pyrrolo[3,2-h]quinolin-4-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]-2,6-difluorophenyl]-1,10-phenanthroline is Fc1cc(-c2nc(-c3cc(F)c(-c4cc5cccnc5c5[nH]ccc45)c(F)c3)nc(-c3ccc4ccccc4c3)n2)cc(F)c1-c1cc2cccnc2c2ncccc12.
What is the InChIKey of 5-[4-[4-[3,5-difluoro-4-(1H-pyrrolo[3,2-h]quinolin-4-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]-2,6-difluorophenyl]-1,10-phenanthroline?
The InChIKey is PAKVWCPZXKYBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H25F4N7/c49-36-21-30(22-37(50)40(36)34-19-27-8-3-14-53-42(27)44-32(34)10-5-16-55-44)47-57-46(29-12-11-25-6-1-2-7-26(25)18-29)58-48(59-47)31-23-38(51)41(39(52)24-31)35-20-28-9-4-15-54-43(28)45-33(35)13-17-56-45/h1-24,56H.
What are the key properties of 5-[4-[4-[3,5-difluoro-4-(1H-pyrrolo[3,2-h]quinolin-4-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]-2,6-difluorophenyl]-1,10-phenanthroline?
5-[4-[4-[3,5-difluoro-4-(1H-pyrrolo[3,2-h]quinolin-4-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]-2,6-difluorophenyl]-1,10-phenanthroline has a molecular weight of 775.77 g/mol, XLogP of 12.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-[3,5-difluoro-4-(1H-pyrrolo[3,2-h]quinolin-4-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]-2,6-difluorophenyl]-1,10-phenanthroline is sourced from PubChem (CID 137484614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).