1-fluoro-6,13-bis[4-methyl-5-(3-methylthiophen-2-yl)thiophen-2-yl]-2,17-dioxa-9-aza-10-azonia-1-boranuidatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),4,6,9,11(16),12,14-heptaene

C32H24BFN2O2S4 — CID 177453940

IUPAC1-fluoro-6,13-bis[4-methyl-5-(3-methylthiophen-2-yl)thiophen-2-yl]-2,17-dioxa-9-aza-10-azonia-1-boranuidatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),4,6,9,11(16),12,14-heptaene
SMILESCc1ccsc1-c1sc(-c2ccc3c(c2)N=[N+]2c4cc(-c5cc(C)c(-c6sccc6C)s5)ccc4O[B-]2(F)O3)cc1C
InChIInChI=1S/C32H24BFN2O2S4/c1-17-9-11-39-29(17)31-19(3)13-27(41-31)21-5-7-25-23(15-21)35-36-24-16-22(6-8-26(24)38-33(36,34)37-25)28-14-20(4)32(42-28)30-18(2)10-12-40-30/h5-16H,1-4H3
InChIKeyFMMNUCLQPNOFJT-UHFFFAOYSA-N
MW626.63 g/mol
LogP11.45
Rot. Bonds4

About 1-fluoro-6,13-bis[4-methyl-5-(3-methylthiophen-2-yl)thiophen-2-yl]-2,17-dioxa-9-aza-10-azonia-1-boranuidatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),4,6,9,11(16),12,14-heptaene

1-fluoro-6,13-bis[4-methyl-5-(3-methylthiophen-2-yl)thiophen-2-yl]-2,17-dioxa-9-aza-10-azonia-1-boranuidatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),4,6,9,11(16),12,14-heptaene (PubChem CID 177453940) has the molecular formula C32H24BFN2O2S4 and a molecular weight of 626.63 g/mol. Its IUPAC name is 1-fluoro-6,13-bis[4-methyl-5-(3-methylthiophen-2-yl)thiophen-2-yl]-2,17-dioxa-9-aza-10-azonia-1-boranuidatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),4,6,9,11(16),12,14-heptaene.

Molecular Properties

Compound Name1-fluoro-6,13-bis[4-methyl-5-(3-methylthiophen-2-yl)thiophen-2-yl]-2,17-dioxa-9-aza-10-azonia-1-boranuidatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),4,6,9,11(16),12,14-heptaene
PubChem CID177453940
Molecular FormulaC32H24BFN2O2S4
Molecular Weight626.63 g/mol
Exact Mass626.08
IUPAC Name1-fluoro-6,13-bis[4-methyl-5-(3-methylthiophen-2-yl)thiophen-2-yl]-2,17-dioxa-9-aza-10-azonia-1-boranuidatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),4,6,9,11(16),12,14-heptaene
SMILESCc1ccsc1-c1sc(-c2ccc3c(c2)N=[N+]2c4cc(-c5cc(C)c(-c6sccc6C)s5)ccc4O[B-]2(F)O3)cc1C
InChIInChI=1S/C32H24BFN2O2S4/c1-17-9-11-39-29(17)31-19(3)13-27(41-31)21-5-7-25-23(15-21)35-36-24-16-22(6-8-26(24)38-33(36,34)37-25)28-14-20(4)32(42-28)30-18(2)10-12-40-30/h5-16H,1-4H3
InChIKeyFMMNUCLQPNOFJT-UHFFFAOYSA-N
XLogP11.45
TPSA33.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.63
LogP ≤ 511.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-fluoro-6,13-bis[4-methyl-5-(3-methylthiophen-2-yl)thiophen-2-yl]-2,17-dioxa-9-aza-10-azonia-1-boranuidatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),4,6,9,11(16),12,14-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-6,13-bis[4-methyl-5-(3-methylthiophen-2-yl)thiophen-2-yl]-2,17-dioxa-9-aza-10-azonia-1-boranuidatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),4,6,9,11(16),12,14-heptaene?
The IUPAC name of 1-fluoro-6,13-bis[4-methyl-5-(3-methylthiophen-2-yl)thiophen-2-yl]-2,17-dioxa-9-aza-10-azonia-1-boranuidatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),4,6,9,11(16),12,14-heptaene (CID 177453940) is 1-fluoro-6,13-bis[4-methyl-5-(3-methylthiophen-2-yl)thiophen-2-yl]-2,17-dioxa-9-aza-10-azonia-1-boranuidatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),4,6,9,11(16),12,14-heptaene.
What is the SMILES notation for 1-fluoro-6,13-bis[4-methyl-5-(3-methylthiophen-2-yl)thiophen-2-yl]-2,17-dioxa-9-aza-10-azonia-1-boranuidatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),4,6,9,11(16),12,14-heptaene?
The canonical SMILES for 1-fluoro-6,13-bis[4-methyl-5-(3-methylthiophen-2-yl)thiophen-2-yl]-2,17-dioxa-9-aza-10-azonia-1-boranuidatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),4,6,9,11(16),12,14-heptaene is Cc1ccsc1-c1sc(-c2ccc3c(c2)N=[N+]2c4cc(-c5cc(C)c(-c6sccc6C)s5)ccc4O[B-]2(F)O3)cc1C.
What is the InChIKey of 1-fluoro-6,13-bis[4-methyl-5-(3-methylthiophen-2-yl)thiophen-2-yl]-2,17-dioxa-9-aza-10-azonia-1-boranuidatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),4,6,9,11(16),12,14-heptaene?
The InChIKey is FMMNUCLQPNOFJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24BFN2O2S4/c1-17-9-11-39-29(17)31-19(3)13-27(41-31)21-5-7-25-23(15-21)35-36-24-16-22(6-8-26(24)38-33(36,34)37-25)28-14-20(4)32(42-28)30-18(2)10-12-40-30/h5-16H,1-4H3.
What are the key properties of 1-fluoro-6,13-bis[4-methyl-5-(3-methylthiophen-2-yl)thiophen-2-yl]-2,17-dioxa-9-aza-10-azonia-1-boranuidatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),4,6,9,11(16),12,14-heptaene?
1-fluoro-6,13-bis[4-methyl-5-(3-methylthiophen-2-yl)thiophen-2-yl]-2,17-dioxa-9-aza-10-azonia-1-boranuidatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),4,6,9,11(16),12,14-heptaene has a molecular weight of 626.63 g/mol, XLogP of 11.45, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-6,13-bis[4-methyl-5-(3-methylthiophen-2-yl)thiophen-2-yl]-2,17-dioxa-9-aza-10-azonia-1-boranuidatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),4,6,9,11(16),12,14-heptaene is sourced from PubChem (CID 177453940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).