9,18-bis(4-fluorophenyl)-6-N,6-N,15-N,15-N-tetraphenyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-diamine

C50H32F2N4S2 — CID 118135766

IUPAC9,18-bis(4-fluorophenyl)-6-N,6-N,15-N,15-N-tetraphenyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-diamine
SMILESFc1ccc(-n2c3cc4c5sc(N(c6ccccc6)c6ccccc6)cc5n(-c5ccc(F)cc5)c4cc3c3sc(N(c4ccccc4)c4ccccc4)cc32)cc1
InChIInChI=1S/C50H32F2N4S2/c51-33-21-25-39(26-22-33)55-43-30-42-44(29-41(43)49-45(55)31-47(57-49)53(35-13-5-1-6-14-35)36-15-7-2-8-16-36)56(40-27-23-34(52)24-28-40)46-32-48(58-50(42)46)54(37-17-9-3-10-18-37)38-19-11-4-12-20-38/h1-32H
InChIKeyOTUXLIKIHUTKEV-UHFFFAOYSA-N
MW790.96 g/mol
LogP15.22
Rot. Bonds8

About 9,18-bis(4-fluorophenyl)-6-N,6-N,15-N,15-N-tetraphenyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-diamine

9,18-bis(4-fluorophenyl)-6-N,6-N,15-N,15-N-tetraphenyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-diamine (PubChem CID 118135766) has the molecular formula C50H32F2N4S2 and a molecular weight of 790.96 g/mol. Its IUPAC name is 9,18-bis(4-fluorophenyl)-6-N,6-N,15-N,15-N-tetraphenyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-diamine.

Molecular Properties

Compound Name9,18-bis(4-fluorophenyl)-6-N,6-N,15-N,15-N-tetraphenyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-diamine
PubChem CID118135766
Molecular FormulaC50H32F2N4S2
Molecular Weight790.96 g/mol
Exact Mass790.20
IUPAC Name9,18-bis(4-fluorophenyl)-6-N,6-N,15-N,15-N-tetraphenyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-diamine
SMILESFc1ccc(-n2c3cc4c5sc(N(c6ccccc6)c6ccccc6)cc5n(-c5ccc(F)cc5)c4cc3c3sc(N(c4ccccc4)c4ccccc4)cc32)cc1
InChIInChI=1S/C50H32F2N4S2/c51-33-21-25-39(26-22-33)55-43-30-42-44(29-41(43)49-45(55)31-47(57-49)53(35-13-5-1-6-14-35)36-15-7-2-8-16-36)56(40-27-23-34(52)24-28-40)46-32-48(58-50(42)46)54(37-17-9-3-10-18-37)38-19-11-4-12-20-38/h1-32H
InChIKeyOTUXLIKIHUTKEV-UHFFFAOYSA-N
XLogP15.22
TPSA16.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.96
LogP ≤ 515.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 9,18-bis(4-fluorophenyl)-6-N,6-N,15-N,15-N-tetraphenyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9,18-bis(4-fluorophenyl)-6-N,6-N,15-N,15-N-tetraphenyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-diamine?
The IUPAC name of 9,18-bis(4-fluorophenyl)-6-N,6-N,15-N,15-N-tetraphenyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-diamine (CID 118135766) is 9,18-bis(4-fluorophenyl)-6-N,6-N,15-N,15-N-tetraphenyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-diamine.
What is the SMILES notation for 9,18-bis(4-fluorophenyl)-6-N,6-N,15-N,15-N-tetraphenyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-diamine?
The canonical SMILES for 9,18-bis(4-fluorophenyl)-6-N,6-N,15-N,15-N-tetraphenyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-diamine is Fc1ccc(-n2c3cc4c5sc(N(c6ccccc6)c6ccccc6)cc5n(-c5ccc(F)cc5)c4cc3c3sc(N(c4ccccc4)c4ccccc4)cc32)cc1.
What is the InChIKey of 9,18-bis(4-fluorophenyl)-6-N,6-N,15-N,15-N-tetraphenyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-diamine?
The InChIKey is OTUXLIKIHUTKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32F2N4S2/c51-33-21-25-39(26-22-33)55-43-30-42-44(29-41(43)49-45(55)31-47(57-49)53(35-13-5-1-6-14-35)36-15-7-2-8-16-36)56(40-27-23-34(52)24-28-40)46-32-48(58-50(42)46)54(37-17-9-3-10-18-37)38-19-11-4-12-20-38/h1-32H.
What are the key properties of 9,18-bis(4-fluorophenyl)-6-N,6-N,15-N,15-N-tetraphenyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-diamine?
9,18-bis(4-fluorophenyl)-6-N,6-N,15-N,15-N-tetraphenyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-diamine has a molecular weight of 790.96 g/mol, XLogP of 15.22, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9,18-bis(4-fluorophenyl)-6-N,6-N,15-N,15-N-tetraphenyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-diamine is sourced from PubChem (CID 118135766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).