9-[4-(4-pyren-1-yl-6-pyridin-2-yl-2-pyridinyl)-2,5-bis(trifluoromethyl)phenyl]-1,2-dihydropyrido[3,4-b]indole

C45H26F6N4 — CID 88885606

IUPAC9-[4-(4-pyren-1-yl-6-pyridin-2-yl-2-pyridinyl)-2,5-bis(trifluoromethyl)phenyl]-1,2-dihydropyrido[3,4-b]indole
SMILESFC(F)(F)c1cc(-n2c3c(c4ccccc42)C=CNC3)c(C(F)(F)F)cc1-c1cc(-c2ccc3ccc4cccc5ccc2c3c45)cc(-c2ccccn2)n1
InChIInChI=1S/C45H26F6N4/c46-44(47,48)34-23-40(55-39-10-2-1-8-30(39)31-17-19-52-24-41(31)55)35(45(49,50)51)22-33(34)37-20-28(21-38(54-37)36-9-3-4-18-53-36)29-15-13-27-12-11-25-6-5-7-26-14-16-32(29)43(27)42(25)26/h1-23,52H,24H2
InChIKeyBRCLVKUVQFPOEG-UHFFFAOYSA-N
MW736.72 g/mol
LogP12.43
Rot. Bonds4

About 9-[4-(4-pyren-1-yl-6-pyridin-2-yl-2-pyridinyl)-2,5-bis(trifluoromethyl)phenyl]-1,2-dihydropyrido[3,4-b]indole

9-[4-(4-pyren-1-yl-6-pyridin-2-yl-2-pyridinyl)-2,5-bis(trifluoromethyl)phenyl]-1,2-dihydropyrido[3,4-b]indole (PubChem CID 88885606) has the molecular formula C45H26F6N4 and a molecular weight of 736.72 g/mol. Its IUPAC name is 9-[4-(4-pyren-1-yl-6-pyridin-2-yl-2-pyridinyl)-2,5-bis(trifluoromethyl)phenyl]-1,2-dihydropyrido[3,4-b]indole.

Molecular Properties

Compound Name9-[4-(4-pyren-1-yl-6-pyridin-2-yl-2-pyridinyl)-2,5-bis(trifluoromethyl)phenyl]-1,2-dihydropyrido[3,4-b]indole
PubChem CID88885606
Molecular FormulaC45H26F6N4
Molecular Weight736.72 g/mol
Exact Mass736.21
IUPAC Name9-[4-(4-pyren-1-yl-6-pyridin-2-yl-2-pyridinyl)-2,5-bis(trifluoromethyl)phenyl]-1,2-dihydropyrido[3,4-b]indole
SMILESFC(F)(F)c1cc(-n2c3c(c4ccccc42)C=CNC3)c(C(F)(F)F)cc1-c1cc(-c2ccc3ccc4cccc5ccc2c3c45)cc(-c2ccccn2)n1
InChIInChI=1S/C45H26F6N4/c46-44(47,48)34-23-40(55-39-10-2-1-8-30(39)31-17-19-52-24-41(31)55)35(45(49,50)51)22-33(34)37-20-28(21-38(54-37)36-9-3-4-18-53-36)29-15-13-27-12-11-25-6-5-7-26-14-16-32(29)43(27)42(25)26/h1-23,52H,24H2
InChIKeyBRCLVKUVQFPOEG-UHFFFAOYSA-N
XLogP12.43
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.72
LogP ≤ 512.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 9-[4-(4-pyren-1-yl-6-pyridin-2-yl-2-pyridinyl)-2,5-bis(trifluoromethyl)phenyl]-1,2-dihydropyrido[3,4-b]indole?
The IUPAC name of 9-[4-(4-pyren-1-yl-6-pyridin-2-yl-2-pyridinyl)-2,5-bis(trifluoromethyl)phenyl]-1,2-dihydropyrido[3,4-b]indole (CID 88885606) is 9-[4-(4-pyren-1-yl-6-pyridin-2-yl-2-pyridinyl)-2,5-bis(trifluoromethyl)phenyl]-1,2-dihydropyrido[3,4-b]indole.
What is the SMILES notation for 9-[4-(4-pyren-1-yl-6-pyridin-2-yl-2-pyridinyl)-2,5-bis(trifluoromethyl)phenyl]-1,2-dihydropyrido[3,4-b]indole?
The canonical SMILES for 9-[4-(4-pyren-1-yl-6-pyridin-2-yl-2-pyridinyl)-2,5-bis(trifluoromethyl)phenyl]-1,2-dihydropyrido[3,4-b]indole is FC(F)(F)c1cc(-n2c3c(c4ccccc42)C=CNC3)c(C(F)(F)F)cc1-c1cc(-c2ccc3ccc4cccc5ccc2c3c45)cc(-c2ccccn2)n1.
What is the InChIKey of 9-[4-(4-pyren-1-yl-6-pyridin-2-yl-2-pyridinyl)-2,5-bis(trifluoromethyl)phenyl]-1,2-dihydropyrido[3,4-b]indole?
The InChIKey is BRCLVKUVQFPOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H26F6N4/c46-44(47,48)34-23-40(55-39-10-2-1-8-30(39)31-17-19-52-24-41(31)55)35(45(49,50)51)22-33(34)37-20-28(21-38(54-37)36-9-3-4-18-53-36)29-15-13-27-12-11-25-6-5-7-26-14-16-32(29)43(27)42(25)26/h1-23,52H,24H2.
What are the key properties of 9-[4-(4-pyren-1-yl-6-pyridin-2-yl-2-pyridinyl)-2,5-bis(trifluoromethyl)phenyl]-1,2-dihydropyrido[3,4-b]indole?
9-[4-(4-pyren-1-yl-6-pyridin-2-yl-2-pyridinyl)-2,5-bis(trifluoromethyl)phenyl]-1,2-dihydropyrido[3,4-b]indole has a molecular weight of 736.72 g/mol, XLogP of 12.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(4-pyren-1-yl-6-pyridin-2-yl-2-pyridinyl)-2,5-bis(trifluoromethyl)phenyl]-1,2-dihydropyrido[3,4-b]indole is sourced from PubChem (CID 88885606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).