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10-[5-(14-aza-8-boratetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-yl)quinolin-8-yl]phenothiazine

C36H22BN3S — CID 154623125

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC10-[5-(14-aza-8-boratetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-yl)quinolin-8-yl]phenothiazine
SMILESc1ccc2c(c1)Sc1ccccc1N2c1ccc(B2c3ccccc3-c3ccnc4cccc2c34)c2cccnc12
InChIInChI=1S/C36H22BN3S/c1-2-11-26-23(9-1)24-20-22-38-29-13-7-12-28(35(24)29)37(26)27-18-19-32(36-25(27)10-8-21-39-36)40-30-14-3-5-16-33(30)41-34-17-6-4-15-31(34)40/h1-22H
InChIKeyFAMPINCUWDBPAL-UHFFFAOYSA-N
MW539.47 g/mol
LogP7.21
Rot. Bonds2

About 10-[5-(14-aza-8-boratetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-yl)quinolin-8-yl]phenothiazine

10-[5-(14-aza-8-boratetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-yl)quinolin-8-yl]phenothiazine (PubChem CID 154623125) has the molecular formula C36H22BN3S and a molecular weight of 539.47 g/mol. Its IUPAC name is 10-[5-(14-aza-8-boratetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-yl)quinolin-8-yl]phenothiazine.

Molecular Properties

Compound Name10-[5-(14-aza-8-boratetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-yl)quinolin-8-yl]phenothiazine
PubChem CID154623125
Molecular FormulaC36H22BN3S
Molecular Weight539.47 g/mol
Exact Mass539.16
IUPAC Name10-[5-(14-aza-8-boratetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-yl)quinolin-8-yl]phenothiazine
SMILESc1ccc2c(c1)Sc1ccccc1N2c1ccc(B2c3ccccc3-c3ccnc4cccc2c34)c2cccnc12
InChIInChI=1S/C36H22BN3S/c1-2-11-26-23(9-1)24-20-22-38-29-13-7-12-28(35(24)29)37(26)27-18-19-32(36-25(27)10-8-21-39-36)40-30-14-3-5-16-33(30)41-34-17-6-4-15-31(34)40/h1-22H
InChIKeyFAMPINCUWDBPAL-UHFFFAOYSA-N
XLogP7.21
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.47
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 10-[5-(14-aza-8-boratetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-yl)quinolin-8-yl]phenothiazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[5-(14-aza-8-boratetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-yl)quinolin-8-yl]phenothiazine?
The IUPAC name of 10-[5-(14-aza-8-boratetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-yl)quinolin-8-yl]phenothiazine (CID 154623125) is 10-[5-(14-aza-8-boratetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-yl)quinolin-8-yl]phenothiazine.
What is the SMILES notation for 10-[5-(14-aza-8-boratetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-yl)quinolin-8-yl]phenothiazine?
The canonical SMILES for 10-[5-(14-aza-8-boratetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-yl)quinolin-8-yl]phenothiazine is c1ccc2c(c1)Sc1ccccc1N2c1ccc(B2c3ccccc3-c3ccnc4cccc2c34)c2cccnc12.
What is the InChIKey of 10-[5-(14-aza-8-boratetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-yl)quinolin-8-yl]phenothiazine?
The InChIKey is FAMPINCUWDBPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22BN3S/c1-2-11-26-23(9-1)24-20-22-38-29-13-7-12-28(35(24)29)37(26)27-18-19-32(36-25(27)10-8-21-39-36)40-30-14-3-5-16-33(30)41-34-17-6-4-15-31(34)40/h1-22H.
What are the key properties of 10-[5-(14-aza-8-boratetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-yl)quinolin-8-yl]phenothiazine?
10-[5-(14-aza-8-boratetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-yl)quinolin-8-yl]phenothiazine has a molecular weight of 539.47 g/mol, XLogP of 7.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[5-(14-aza-8-boratetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-yl)quinolin-8-yl]phenothiazine is sourced from PubChem (CID 154623125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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