[1-(1,10-phenanthrolin-2-yl)-6-phenylbenzo[k]phenanthridin-7-yl] trifluoromethanesulfonate

C36H20F3N3O3S — CID 171054802

IUPAC[1-(1,10-phenanthrolin-2-yl)-6-phenylbenzo[k]phenanthridin-7-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc2ccccc2c2c1c(-c1ccccc1)nc1cccc(-c3ccc4ccc5cccnc5c4n3)c12)C(F)(F)F
InChIInChI=1S/C36H20F3N3O3S/c37-36(38,39)46(43,44)45-29-20-24-10-4-5-12-25(24)31-30-26(13-6-14-28(30)42-33(32(29)31)21-8-2-1-3-9-21)27-18-17-23-16-15-22-11-7-19-40-34(22)35(23)41-27/h1-20H
InChIKeyXMQDZJRXZAYHEB-UHFFFAOYSA-N
MW631.64 g/mol
LogP9.20
Rot. Bonds4

About [1-(1,10-phenanthrolin-2-yl)-6-phenylbenzo[k]phenanthridin-7-yl] trifluoromethanesulfonate

[1-(1,10-phenanthrolin-2-yl)-6-phenylbenzo[k]phenanthridin-7-yl] trifluoromethanesulfonate (PubChem CID 171054802) has the molecular formula C36H20F3N3O3S and a molecular weight of 631.64 g/mol. Its IUPAC name is [1-(1,10-phenanthrolin-2-yl)-6-phenylbenzo[k]phenanthridin-7-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1-(1,10-phenanthrolin-2-yl)-6-phenylbenzo[k]phenanthridin-7-yl] trifluoromethanesulfonate
PubChem CID171054802
Molecular FormulaC36H20F3N3O3S
Molecular Weight631.64 g/mol
Exact Mass631.12
IUPAC Name[1-(1,10-phenanthrolin-2-yl)-6-phenylbenzo[k]phenanthridin-7-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc2ccccc2c2c1c(-c1ccccc1)nc1cccc(-c3ccc4ccc5cccnc5c4n3)c12)C(F)(F)F
InChIInChI=1S/C36H20F3N3O3S/c37-36(38,39)46(43,44)45-29-20-24-10-4-5-12-25(24)31-30-26(13-6-14-28(30)42-33(32(29)31)21-8-2-1-3-9-21)27-18-17-23-16-15-22-11-7-19-40-34(22)35(23)41-27/h1-20H
InChIKeyXMQDZJRXZAYHEB-UHFFFAOYSA-N
XLogP9.20
TPSA82.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.64
LogP ≤ 59.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

Beryllium, bis(benzo(h)quinolin-10-olato-kappaN1,kappaO10)-, (T-4)-
CID 22596848
Bis(10-hydroxybenzo[H]quinolinato)beryllium
CID 15333273
(1S)-3-(1,10-Phenanthrolin-2-yl)-2'-phenyl-[1,1'-binaphthalen]-2-ol
CID 136672961
Benzo[f]quinolin-6-yl trifluoromethanesulfonate
CID 10592283
[5-[6-(Trifluoromethylsulfonyloxy)quinolin-5-yl]quinolin-6-yl] trifluoromethanesulfonate
CID 15444664
(3-Quinolin-5-ylnaphthalen-2-yl) trifluoromethanesulfonate
CID 57689031
Benzo[h]quinolin-10-yl trifluoromethanesulfonate
CID 58323735
(7-Phenyl-9-pyridin-2-ylbenzo[c]carbazol-5-yl) trifluoromethanesulfonate
CID 88530189
(7-Phenyl-9-pyridin-3-ylbenzo[c]carbazol-5-yl) trifluoromethanesulfonate
CID 88530250
Benzo[k]phenanthridin-3-yl trifluoromethanesulfonate
CID 91580977
[3-(3-Phenanthro[9,10-b]pyrazin-10-ylphenyl)phenyl] trifluoromethanesulfonate
CID 117678669
(6-Naphthalen-2-ylbenzo[k]phenanthridin-12-yl) trifluoromethanesulfonate
CID 130316371

Frequently Asked Questions

What is the IUPAC name of [1-(1,10-phenanthrolin-2-yl)-6-phenylbenzo[k]phenanthridin-7-yl] trifluoromethanesulfonate?
The IUPAC name of [1-(1,10-phenanthrolin-2-yl)-6-phenylbenzo[k]phenanthridin-7-yl] trifluoromethanesulfonate (CID 171054802) is [1-(1,10-phenanthrolin-2-yl)-6-phenylbenzo[k]phenanthridin-7-yl] trifluoromethanesulfonate.
What is the SMILES notation for [1-(1,10-phenanthrolin-2-yl)-6-phenylbenzo[k]phenanthridin-7-yl] trifluoromethanesulfonate?
The canonical SMILES for [1-(1,10-phenanthrolin-2-yl)-6-phenylbenzo[k]phenanthridin-7-yl] trifluoromethanesulfonate is O=S(=O)(Oc1cc2ccccc2c2c1c(-c1ccccc1)nc1cccc(-c3ccc4ccc5cccnc5c4n3)c12)C(F)(F)F.
What is the InChIKey of [1-(1,10-phenanthrolin-2-yl)-6-phenylbenzo[k]phenanthridin-7-yl] trifluoromethanesulfonate?
The InChIKey is XMQDZJRXZAYHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H20F3N3O3S/c37-36(38,39)46(43,44)45-29-20-24-10-4-5-12-25(24)31-30-26(13-6-14-28(30)42-33(32(29)31)21-8-2-1-3-9-21)27-18-17-23-16-15-22-11-7-19-40-34(22)35(23)41-27/h1-20H.
What are the key properties of [1-(1,10-phenanthrolin-2-yl)-6-phenylbenzo[k]phenanthridin-7-yl] trifluoromethanesulfonate?
[1-(1,10-phenanthrolin-2-yl)-6-phenylbenzo[k]phenanthridin-7-yl] trifluoromethanesulfonate has a molecular weight of 631.64 g/mol, XLogP of 9.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,10-phenanthrolin-2-yl)-6-phenylbenzo[k]phenanthridin-7-yl] trifluoromethanesulfonate is sourced from PubChem (CID 171054802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).