5-[4-(1,10-phenanthrolin-2-yl)phenyl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene

C31H18N4S — CID 134389311

IUPAC5-[4-(1,10-phenanthrolin-2-yl)phenyl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene
SMILESc1cnc2c(c1)ccc1ccc(-c3ccc(-c4ccn5c(c4)nc4c6ccccc6sc45)cc3)nc12
InChIInChI=1S/C31H18N4S/c1-2-6-26-24(5-1)30-31(36-26)35-17-15-23(18-27(35)34-30)19-7-9-20(10-8-19)25-14-13-22-12-11-21-4-3-16-32-28(21)29(22)33-25/h1-18H
InChIKeyWCFOUWYOXHEEBD-UHFFFAOYSA-N
MW478.58 g/mol
LogP8.13
Rot. Bonds2

About 5-[4-(1,10-phenanthrolin-2-yl)phenyl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene

5-[4-(1,10-phenanthrolin-2-yl)phenyl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene (PubChem CID 134389311) has the molecular formula C31H18N4S and a molecular weight of 478.58 g/mol. Its IUPAC name is 5-[4-(1,10-phenanthrolin-2-yl)phenyl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene.

Molecular Properties

Compound Name5-[4-(1,10-phenanthrolin-2-yl)phenyl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene
PubChem CID134389311
Molecular FormulaC31H18N4S
Molecular Weight478.58 g/mol
Exact Mass478.13
IUPAC Name5-[4-(1,10-phenanthrolin-2-yl)phenyl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene
SMILESc1cnc2c(c1)ccc1ccc(-c3ccc(-c4ccn5c(c4)nc4c6ccccc6sc45)cc3)nc12
InChIInChI=1S/C31H18N4S/c1-2-6-26-24(5-1)30-31(36-26)35-17-15-23(18-27(35)34-30)19-7-9-20(10-8-19)25-14-13-22-12-11-21-4-3-16-32-28(21)29(22)33-25/h1-18H
InChIKeyWCFOUWYOXHEEBD-UHFFFAOYSA-N
XLogP8.13
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.58
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[8-[4-(1,10-phenanthrolin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-1,10-phenanthroline
CID 90050142
2-[3-dibenzothiophen-2-yl-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline
CID 154954847
2-[3-[6-(4-dibenzothiophen-2-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline
CID 90050125
2-[4-(6-phenanthren-9-ylnaphthalen-2-yl)phenyl]-1,10-phenanthroline
CID 121460952
2-[4-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-15-yl)phenyl]-1,10-phenanthroline
CID 138739270
2-[3-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)phenyl]-1,10-phenanthroline
CID 121368462
2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-1,10-phenanthroline
CID 174201455
4-[4-(9,9-dimethyl-7-pyridin-3-ylfluoren-2-yl)phenyl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene
CID 134389299
2-[4-(6-phenylnaphtho[2,1-b][1]benzothiol-5-yl)phenyl]-1,10-phenanthroline
CID 58340500
10-[4-(1,10-phenanthrolin-2-yl)phenyl]benzo[f][1,10]phenanthroline
CID 121368463
2-[2,6-bis(4-phenylphenyl)-4-pyridinyl]-1,10-phenanthroline
CID 146474012
2-(3-phenylphenyl)-1,10-phenanthroline
CID 118188250

Frequently Asked Questions

What is the IUPAC name of 5-[4-(1,10-phenanthrolin-2-yl)phenyl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene?
The IUPAC name of 5-[4-(1,10-phenanthrolin-2-yl)phenyl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene (CID 134389311) is 5-[4-(1,10-phenanthrolin-2-yl)phenyl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene.
What is the SMILES notation for 5-[4-(1,10-phenanthrolin-2-yl)phenyl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene?
The canonical SMILES for 5-[4-(1,10-phenanthrolin-2-yl)phenyl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene is c1cnc2c(c1)ccc1ccc(-c3ccc(-c4ccn5c(c4)nc4c6ccccc6sc45)cc3)nc12.
What is the InChIKey of 5-[4-(1,10-phenanthrolin-2-yl)phenyl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene?
The InChIKey is WCFOUWYOXHEEBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H18N4S/c1-2-6-26-24(5-1)30-31(36-26)35-17-15-23(18-27(35)34-30)19-7-9-20(10-8-19)25-14-13-22-12-11-21-4-3-16-32-28(21)29(22)33-25/h1-18H.
What are the key properties of 5-[4-(1,10-phenanthrolin-2-yl)phenyl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene?
5-[4-(1,10-phenanthrolin-2-yl)phenyl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene has a molecular weight of 478.58 g/mol, XLogP of 8.13, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1,10-phenanthrolin-2-yl)phenyl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene is sourced from PubChem (CID 134389311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).