10-N,14-N-bis(4-fluorophenyl)-10-N,14-N-diphenyl-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-10,14-diamine

C44H28F2N2S — CID 90263883

IUPAC10-N,14-N-bis(4-fluorophenyl)-10-N,14-N-diphenyl-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-10,14-diamine
SMILESFc1ccc(N(c2ccccc2)c2cc3ccccc3c3c2sc2c(N(c4ccccc4)c4ccc(F)cc4)cc4ccccc4c23)cc1
InChIInChI=1S/C44H28F2N2S/c45-31-19-23-35(24-20-31)47(33-13-3-1-4-14-33)39-27-29-11-7-9-17-37(29)41-42-38-18-10-8-12-30(38)28-40(44(42)49-43(39)41)48(34-15-5-2-6-16-34)36-25-21-32(46)22-26-36/h1-28H
InChIKeyVEQZGEDCIUHDQF-UHFFFAOYSA-N
MW654.79 g/mol
LogP13.58
Rot. Bonds6

About 10-N,14-N-bis(4-fluorophenyl)-10-N,14-N-diphenyl-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-10,14-diamine

10-N,14-N-bis(4-fluorophenyl)-10-N,14-N-diphenyl-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-10,14-diamine (PubChem CID 90263883) has the molecular formula C44H28F2N2S and a molecular weight of 654.79 g/mol. Its IUPAC name is 10-N,14-N-bis(4-fluorophenyl)-10-N,14-N-diphenyl-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-10,14-diamine.

Molecular Properties

Compound Name10-N,14-N-bis(4-fluorophenyl)-10-N,14-N-diphenyl-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-10,14-diamine
PubChem CID90263883
Molecular FormulaC44H28F2N2S
Molecular Weight654.79 g/mol
Exact Mass654.19
IUPAC Name10-N,14-N-bis(4-fluorophenyl)-10-N,14-N-diphenyl-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-10,14-diamine
SMILESFc1ccc(N(c2ccccc2)c2cc3ccccc3c3c2sc2c(N(c4ccccc4)c4ccc(F)cc4)cc4ccccc4c23)cc1
InChIInChI=1S/C44H28F2N2S/c45-31-19-23-35(24-20-31)47(33-13-3-1-4-14-33)39-27-29-11-7-9-17-37(29)41-42-38-18-10-8-12-30(38)28-40(44(42)49-43(39)41)48(34-15-5-2-6-16-34)36-25-21-32(46)22-26-36/h1-28H
InChIKeyVEQZGEDCIUHDQF-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 10-N,14-N-bis(4-fluorophenyl)-10-N,14-N-diphenyl-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-10,14-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-N,14-N-bis(4-fluorophenyl)-10-N,14-N-diphenyl-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-10,14-diamine?
The IUPAC name of 10-N,14-N-bis(4-fluorophenyl)-10-N,14-N-diphenyl-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-10,14-diamine (CID 90263883) is 10-N,14-N-bis(4-fluorophenyl)-10-N,14-N-diphenyl-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-10,14-diamine.
What is the SMILES notation for 10-N,14-N-bis(4-fluorophenyl)-10-N,14-N-diphenyl-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-10,14-diamine?
The canonical SMILES for 10-N,14-N-bis(4-fluorophenyl)-10-N,14-N-diphenyl-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-10,14-diamine is Fc1ccc(N(c2ccccc2)c2cc3ccccc3c3c2sc2c(N(c4ccccc4)c4ccc(F)cc4)cc4ccccc4c23)cc1.
What is the InChIKey of 10-N,14-N-bis(4-fluorophenyl)-10-N,14-N-diphenyl-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-10,14-diamine?
The InChIKey is VEQZGEDCIUHDQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28F2N2S/c45-31-19-23-35(24-20-31)47(33-13-3-1-4-14-33)39-27-29-11-7-9-17-37(29)41-42-38-18-10-8-12-30(38)28-40(44(42)49-43(39)41)48(34-15-5-2-6-16-34)36-25-21-32(46)22-26-36/h1-28H.
What are the key properties of 10-N,14-N-bis(4-fluorophenyl)-10-N,14-N-diphenyl-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-10,14-diamine?
10-N,14-N-bis(4-fluorophenyl)-10-N,14-N-diphenyl-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-10,14-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 10-N,14-N-bis(4-fluorophenyl)-10-N,14-N-diphenyl-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-10,14-diamine is sourced from PubChem (CID 90263883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).