3-fluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;7-(1H-indazol-5-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;bis(6-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-1,3-benzothiazol-2-amine)

C101H84FN23OS2 — CID 163448888

IUPAC3-fluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;7-(1H-indazol-5-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;bis(6-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-1,3-benzothiazol-2-amine)
SMILESCc1[nH]ncc1-c1nc2ccc3[nH]ncc3c2c2c1CCCC2.Nc1nc2ccc(-c3nc4ccc5[nH]ncc5c4c4c3CCCC4)cc2s1.Nc1nc2ccc(-c3nc4ccc5[nH]ncc5c4c4c3CCCC4)cc2s1.Oc1ccc(-c2nc3ccc4[nH]ncc4c3c3c2CCCC3)c(F)c1.c1cc2[nH]ncc2cc1-c1nc2ccc3[nH]ncc3c2c2c1CCCC2
InChIInChI=1S/2C21H17N5S.C21H17N5.C20H16FN3O.C18H17N5/c2*22-21-25-16-6-5-11(9-18(16)27-21)20-13-4-2-1-3-12(13)19-14-10-23-26-15(14)7-8-17(19)24-20;1-2-4-15-14(3-1)20-16-11-23-26-18(16)7-8-19(20)24-21(15)12-5-6-17-13(9-12)10-22-25-17;21-16-9-11(25)5-6-14(16)20-13-4-2-1-3-12(13)19-15-10-22-24-17(15)7-8-18(19)23-20;1-10-13(8-19-22-10)18-12-5-3-2-4-11(12)17-14-9-20-23-15(14)6-7-16(17)21-18/h2*5-10H,1-4H2,(H2,22,25)(H,23,26);5-11H,1-4H2,(H,22,25)(H,23,26);5-10,25H,1-4H2,(H,22,24);6-9H,2-5H2,1H3,(H,19,22)(H,20,23)
InChIKeyBEWPCGMPMOBGQF-UHFFFAOYSA-N
MW1719.07 g/mol
LogP22.42
Rot. Bonds5

About 3-fluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;7-(1H-indazol-5-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;bis(6-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-1,3-benzothiazol-2-amine)

3-fluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;7-(1H-indazol-5-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;bis(6-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-1,3-benzothiazol-2-amine) (PubChem CID 163448888) has the molecular formula C101H84FN23OS2 and a molecular weight of 1719.07 g/mol. Its IUPAC name is 3-fluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;7-(1H-indazol-5-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;bis(6-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-1,3-benzothiazol-2-amine).

Molecular Properties

Compound Name3-fluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;7-(1H-indazol-5-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;bis(6-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-1,3-benzothiazol-2-amine)
PubChem CID163448888
Molecular FormulaC101H84FN23OS2
Molecular Weight1719.07 g/mol
Exact Mass1717.67
IUPAC Name3-fluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;7-(1H-indazol-5-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;bis(6-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-1,3-benzothiazol-2-amine)
SMILESCc1[nH]ncc1-c1nc2ccc3[nH]ncc3c2c2c1CCCC2.Nc1nc2ccc(-c3nc4ccc5[nH]ncc5c4c4c3CCCC4)cc2s1.Nc1nc2ccc(-c3nc4ccc5[nH]ncc5c4c4c3CCCC4)cc2s1.Oc1ccc(-c2nc3ccc4[nH]ncc4c3c3c2CCCC3)c(F)c1.c1cc2[nH]ncc2cc1-c1nc2ccc3[nH]ncc3c2c2c1CCCC2
InChIInChI=1S/2C21H17N5S.C21H17N5.C20H16FN3O.C18H17N5/c2*22-21-25-16-6-5-11(9-18(16)27-21)20-13-4-2-1-3-12(13)19-14-10-23-26-15(14)7-8-17(19)24-20;1-2-4-15-14(3-1)20-16-11-23-26-18(16)7-8-19(20)24-21(15)12-5-6-17-13(9-12)10-22-25-17;21-16-9-11(25)5-6-14(16)20-13-4-2-1-3-12(13)19-15-10-22-24-17(15)7-8-18(19)23-20;1-10-13(8-19-22-10)18-12-5-3-2-4-11(12)17-14-9-20-23-15(14)6-7-16(17)21-18/h2*5-10H,1-4H2,(H2,22,25)(H,23,26);5-11H,1-4H2,(H,22,25)(H,23,26);5-10,25H,1-4H2,(H,22,24);6-9H,2-5H2,1H3,(H,19,22)(H,20,23)
InChIKeyBEWPCGMPMOBGQF-UHFFFAOYSA-N
XLogP22.42
TPSA363.26 Ų
H-Bond Donors10
H-Bond Acceptors19
Rotatable Bonds5
Heavy Atoms128
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001719.07
LogP ≤ 522.42
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1019

Analyze 3-fluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;7-(1H-indazol-5-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;bis(6-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-1,3-benzothiazol-2-amine) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;7-(1H-indazol-5-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;bis(6-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-1,3-benzothiazol-2-amine)?
The IUPAC name of 3-fluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;7-(1H-indazol-5-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;bis(6-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-1,3-benzothiazol-2-amine) (CID 163448888) is 3-fluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;7-(1H-indazol-5-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;bis(6-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-1,3-benzothiazol-2-amine).
What is the SMILES notation for 3-fluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;7-(1H-indazol-5-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;bis(6-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-1,3-benzothiazol-2-amine)?
The canonical SMILES for 3-fluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;7-(1H-indazol-5-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;bis(6-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-1,3-benzothiazol-2-amine) is Cc1[nH]ncc1-c1nc2ccc3[nH]ncc3c2c2c1CCCC2.Nc1nc2ccc(-c3nc4ccc5[nH]ncc5c4c4c3CCCC4)cc2s1.Nc1nc2ccc(-c3nc4ccc5[nH]ncc5c4c4c3CCCC4)cc2s1.Oc1ccc(-c2nc3ccc4[nH]ncc4c3c3c2CCCC3)c(F)c1.c1cc2[nH]ncc2cc1-c1nc2ccc3[nH]ncc3c2c2c1CCCC2.
What is the InChIKey of 3-fluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;7-(1H-indazol-5-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;bis(6-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-1,3-benzothiazol-2-amine)?
The InChIKey is BEWPCGMPMOBGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H17N5S.C21H17N5.C20H16FN3O.C18H17N5/c2*22-21-25-16-6-5-11(9-18(16)27-21)20-13-4-2-1-3-12(13)19-14-10-23-26-15(14)7-8-17(19)24-20;1-2-4-15-14(3-1)20-16-11-23-26-18(16)7-8-19(20)24-21(15)12-5-6-17-13(9-12)10-22-25-17;21-16-9-11(25)5-6-14(16)20-13-4-2-1-3-12(13)19-15-10-22-24-17(15)7-8-18(19)23-20;1-10-13(8-19-22-10)18-12-5-3-2-4-11(12)17-14-9-20-23-15(14)6-7-16(17)21-18/h2*5-10H,1-4H2,(H2,22,25)(H,23,26);5-11H,1-4H2,(H,22,25)(H,23,26);5-10,25H,1-4H2,(H,22,24);6-9H,2-5H2,1H3,(H,19,22)(H,20,23).
What are the key properties of 3-fluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;7-(1H-indazol-5-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;bis(6-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-1,3-benzothiazol-2-amine)?
3-fluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;7-(1H-indazol-5-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;bis(6-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-1,3-benzothiazol-2-amine) has a molecular weight of 1719.07 g/mol, XLogP of 22.42, 5 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;7-(1H-indazol-5-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;bis(6-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-1,3-benzothiazol-2-amine) is sourced from PubChem (CID 163448888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).