3-[3-[3-(9-pyridin-2-ylfluoren-9-yl)phenoxy]pyrrol-1-yl]isoquinoline

C37H25N3O — CID 146795232

IUPAC3-[3-[3-(9-pyridin-2-ylfluoren-9-yl)phenoxy]pyrrol-1-yl]isoquinoline
SMILESc1ccc(C2(c3cccc(Oc4ccn(-c5cc6ccccc6cn5)c4)c3)c3ccccc3-c3ccccc32)nc1
InChIInChI=1S/C37H25N3O/c1-2-11-27-24-39-36(22-26(27)10-1)40-21-19-30(25-40)41-29-13-9-12-28(23-29)37(35-18-7-8-20-38-35)33-16-5-3-14-31(33)32-15-4-6-17-34(32)37/h1-25H
InChIKeyRWPXQZPVODJAKD-UHFFFAOYSA-N
MW527.63 g/mol
LogP8.58
Rot. Bonds5

About 3-[3-[3-(9-pyridin-2-ylfluoren-9-yl)phenoxy]pyrrol-1-yl]isoquinoline

3-[3-[3-(9-pyridin-2-ylfluoren-9-yl)phenoxy]pyrrol-1-yl]isoquinoline (PubChem CID 146795232) has the molecular formula C37H25N3O and a molecular weight of 527.63 g/mol. Its IUPAC name is 3-[3-[3-(9-pyridin-2-ylfluoren-9-yl)phenoxy]pyrrol-1-yl]isoquinoline.

Molecular Properties

Compound Name3-[3-[3-(9-pyridin-2-ylfluoren-9-yl)phenoxy]pyrrol-1-yl]isoquinoline
PubChem CID146795232
Molecular FormulaC37H25N3O
Molecular Weight527.63 g/mol
Exact Mass527.20
IUPAC Name3-[3-[3-(9-pyridin-2-ylfluoren-9-yl)phenoxy]pyrrol-1-yl]isoquinoline
SMILESc1ccc(C2(c3cccc(Oc4ccn(-c5cc6ccccc6cn5)c4)c3)c3ccccc3-c3ccccc32)nc1
InChIInChI=1S/C37H25N3O/c1-2-11-27-24-39-36(22-26(27)10-1)40-21-19-30(25-40)41-29-13-9-12-28(23-29)37(35-18-7-8-20-38-35)33-16-5-3-14-31(33)32-15-4-6-17-34(32)37/h1-25H
InChIKeyRWPXQZPVODJAKD-UHFFFAOYSA-N
XLogP8.58
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.63
LogP ≤ 58.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

16-Fluoro-13-oxa-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene
CID 140770477
9-[3-[Fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-21,21-dimethyl-14-oxa-9,11-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene
CID 140953062
2-[Fluoro-(3-pyridin-2-ylphenyl)methyl]-7,7-dimethyl-13-pyridin-2-ylchromeno[2,3-a]carbazole
CID 140955265
2-[9-(4-Tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-5-(trifluoromethyl)quinolin-8-ol
CID 176606393
2-[9-(4-Cyclopentyl-2-pyridinyl)carbazol-2-yl]oxy-5-(trifluoromethyl)quinolin-8-ol
CID 176606738
6-methoxy-2-(3-methoxy-2-pyridinyl)-1-[(4-phenylmethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 23440923
7-(4-Tert-butyl-2,6-dimethylphenyl)-10-methylisoquinolino[4,3-b][1,4]benzoxazine
CID 59572533
13-(4-Tert-butyl-2,6-dimethylphenyl)-8,16-dimethyl-2-oxa-11,13,15-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
CID 59572904
13-Oxa-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
CID 68203291
16-(4,6-Diphenyl-1,3,5-triazin-2-yl)-13-oxa-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene
CID 68203451
6-[4-(1-Methylpyrrolidin-3-yl)oxy-2-propan-2-ylphenyl]pyridin-2-amine;6-[4-(1-methylpyrrol-3-yl)oxy-2-propan-2-ylphenyl]pyridin-2-amine
CID 69094800
2,2'-oxybis(9-(pyridin-2-yl)-9H-carbazole)
CID 86688852

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(9-pyridin-2-ylfluoren-9-yl)phenoxy]pyrrol-1-yl]isoquinoline?
The IUPAC name of 3-[3-[3-(9-pyridin-2-ylfluoren-9-yl)phenoxy]pyrrol-1-yl]isoquinoline (CID 146795232) is 3-[3-[3-(9-pyridin-2-ylfluoren-9-yl)phenoxy]pyrrol-1-yl]isoquinoline.
What is the SMILES notation for 3-[3-[3-(9-pyridin-2-ylfluoren-9-yl)phenoxy]pyrrol-1-yl]isoquinoline?
The canonical SMILES for 3-[3-[3-(9-pyridin-2-ylfluoren-9-yl)phenoxy]pyrrol-1-yl]isoquinoline is c1ccc(C2(c3cccc(Oc4ccn(-c5cc6ccccc6cn5)c4)c3)c3ccccc3-c3ccccc32)nc1.
What is the InChIKey of 3-[3-[3-(9-pyridin-2-ylfluoren-9-yl)phenoxy]pyrrol-1-yl]isoquinoline?
The InChIKey is RWPXQZPVODJAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H25N3O/c1-2-11-27-24-39-36(22-26(27)10-1)40-21-19-30(25-40)41-29-13-9-12-28(23-29)37(35-18-7-8-20-38-35)33-16-5-3-14-31(33)32-15-4-6-17-34(32)37/h1-25H.
What are the key properties of 3-[3-[3-(9-pyridin-2-ylfluoren-9-yl)phenoxy]pyrrol-1-yl]isoquinoline?
3-[3-[3-(9-pyridin-2-ylfluoren-9-yl)phenoxy]pyrrol-1-yl]isoquinoline has a molecular weight of 527.63 g/mol, XLogP of 8.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-(9-pyridin-2-ylfluoren-9-yl)phenoxy]pyrrol-1-yl]isoquinoline is sourced from PubChem (CID 146795232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).