6-N,18-N-bis(4-fluorophenyl)-6-N,18-N-diphenyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-6,18-diamine

C44H28F2N2S — CID 90263654

IUPAC6-N,18-N-bis(4-fluorophenyl)-6-N,18-N-diphenyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-6,18-diamine
SMILESFc1ccc(N(c2ccccc2)c2ccc3cc4sc5cc6ccc(N(c7ccccc7)c7ccc(F)cc7)cc6cc5c4cc3c2)cc1
InChIInChI=1S/C44H28F2N2S/c45-33-13-19-37(20-14-33)47(35-7-3-1-4-8-35)39-17-11-29-27-43-41(25-31(29)23-39)42-26-32-24-40(18-12-30(32)28-44(42)49-43)48(36-9-5-2-6-10-36)38-21-15-34(46)16-22-38/h1-28H
InChIKeyHMZSOSZSYAFWRG-UHFFFAOYSA-N
MW654.79 g/mol
LogP13.58
Rot. Bonds6

About 6-N,18-N-bis(4-fluorophenyl)-6-N,18-N-diphenyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-6,18-diamine

6-N,18-N-bis(4-fluorophenyl)-6-N,18-N-diphenyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-6,18-diamine (PubChem CID 90263654) has the molecular formula C44H28F2N2S and a molecular weight of 654.79 g/mol. Its IUPAC name is 6-N,18-N-bis(4-fluorophenyl)-6-N,18-N-diphenyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-6,18-diamine.

Molecular Properties

Compound Name6-N,18-N-bis(4-fluorophenyl)-6-N,18-N-diphenyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-6,18-diamine
PubChem CID90263654
Molecular FormulaC44H28F2N2S
Molecular Weight654.79 g/mol
Exact Mass654.19
IUPAC Name6-N,18-N-bis(4-fluorophenyl)-6-N,18-N-diphenyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-6,18-diamine
SMILESFc1ccc(N(c2ccccc2)c2ccc3cc4sc5cc6ccc(N(c7ccccc7)c7ccc(F)cc7)cc6cc5c4cc3c2)cc1
InChIInChI=1S/C44H28F2N2S/c45-33-13-19-37(20-14-33)47(35-7-3-1-4-8-35)39-17-11-29-27-43-41(25-31(29)23-39)42-26-32-24-40(18-12-30(32)28-44(42)49-43)48(36-9-5-2-6-10-36)38-21-15-34(46)16-22-38/h1-28H
InChIKeyHMZSOSZSYAFWRG-UHFFFAOYSA-N
XLogP13.58
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.79
LogP ≤ 513.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 6-N,18-N-bis(4-fluorophenyl)-6-N,18-N-diphenyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-6,18-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-N,18-N-bis(4-fluorophenyl)-6-N,18-N-diphenyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-6,18-diamine?
The IUPAC name of 6-N,18-N-bis(4-fluorophenyl)-6-N,18-N-diphenyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-6,18-diamine (CID 90263654) is 6-N,18-N-bis(4-fluorophenyl)-6-N,18-N-diphenyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-6,18-diamine.
What is the SMILES notation for 6-N,18-N-bis(4-fluorophenyl)-6-N,18-N-diphenyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-6,18-diamine?
The canonical SMILES for 6-N,18-N-bis(4-fluorophenyl)-6-N,18-N-diphenyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-6,18-diamine is Fc1ccc(N(c2ccccc2)c2ccc3cc4sc5cc6ccc(N(c7ccccc7)c7ccc(F)cc7)cc6cc5c4cc3c2)cc1.
What is the InChIKey of 6-N,18-N-bis(4-fluorophenyl)-6-N,18-N-diphenyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-6,18-diamine?
The InChIKey is HMZSOSZSYAFWRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28F2N2S/c45-33-13-19-37(20-14-33)47(35-7-3-1-4-8-35)39-17-11-29-27-43-41(25-31(29)23-39)42-26-32-24-40(18-12-30(32)28-44(42)49-43)48(36-9-5-2-6-10-36)38-21-15-34(46)16-22-38/h1-28H.
What are the key properties of 6-N,18-N-bis(4-fluorophenyl)-6-N,18-N-diphenyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-6,18-diamine?
6-N,18-N-bis(4-fluorophenyl)-6-N,18-N-diphenyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-6,18-diamine has a molecular weight of 654.79 g/mol, XLogP of 13.58, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N,18-N-bis(4-fluorophenyl)-6-N,18-N-diphenyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-6,18-diamine is sourced from PubChem (CID 90263654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).