[3,20-bis(N-phenylanilino)-12-thiapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-10-yl] trifluoromethanesulfonate

C45H29F3N2O3S2 — CID 162473617

IUPAC[3,20-bis(N-phenylanilino)-12-thiapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-10-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1c2ccccc2c(N(c2ccccc2)c2ccccc2)c2c1sc1c3ccccc3c(N(c3ccccc3)c3ccccc3)cc12)C(F)(F)F
InChIInChI=1S/C45H29F3N2O3S2/c46-45(47,48)55(51,52)53-42-36-27-15-14-26-35(36)41(50(32-21-9-3-10-22-32)33-23-11-4-12-24-33)40-38-29-39(34-25-13-16-28-37(34)43(38)54-44(40)42)49(30-17-5-1-6-18-30)31-19-7-2-8-20-31/h1-29H
InChIKeyYIJAEFMZJCYBHJ-UHFFFAOYSA-N
MW766.87 g/mol
LogP13.53
Rot. Bonds8

About [3,20-bis(N-phenylanilino)-12-thiapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-10-yl] trifluoromethanesulfonate

[3,20-bis(N-phenylanilino)-12-thiapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-10-yl] trifluoromethanesulfonate (PubChem CID 162473617) has the molecular formula C45H29F3N2O3S2 and a molecular weight of 766.87 g/mol. Its IUPAC name is [3,20-bis(N-phenylanilino)-12-thiapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-10-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3,20-bis(N-phenylanilino)-12-thiapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-10-yl] trifluoromethanesulfonate
PubChem CID162473617
Molecular FormulaC45H29F3N2O3S2
Molecular Weight766.87 g/mol
Exact Mass766.16
IUPAC Name[3,20-bis(N-phenylanilino)-12-thiapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-10-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1c2ccccc2c(N(c2ccccc2)c2ccccc2)c2c1sc1c3ccccc3c(N(c3ccccc3)c3ccccc3)cc12)C(F)(F)F
InChIInChI=1S/C45H29F3N2O3S2/c46-45(47,48)55(51,52)53-42-36-27-15-14-26-35(36)41(50(32-21-9-3-10-22-32)33-23-11-4-12-24-33)40-38-29-39(34-25-13-16-28-37(34)43(38)54-44(40)42)49(30-17-5-1-6-18-30)31-19-7-2-8-20-31/h1-29H
InChIKeyYIJAEFMZJCYBHJ-UHFFFAOYSA-N
XLogP13.53
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.87
LogP ≤ 513.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [3,20-bis(N-phenylanilino)-12-thiapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-10-yl] trifluoromethanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3,20-bis(N-phenylanilino)-12-thiapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-10-yl] trifluoromethanesulfonate?
The IUPAC name of [3,20-bis(N-phenylanilino)-12-thiapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-10-yl] trifluoromethanesulfonate (CID 162473617) is [3,20-bis(N-phenylanilino)-12-thiapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-10-yl] trifluoromethanesulfonate.
What is the SMILES notation for [3,20-bis(N-phenylanilino)-12-thiapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-10-yl] trifluoromethanesulfonate?
The canonical SMILES for [3,20-bis(N-phenylanilino)-12-thiapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-10-yl] trifluoromethanesulfonate is O=S(=O)(Oc1c2ccccc2c(N(c2ccccc2)c2ccccc2)c2c1sc1c3ccccc3c(N(c3ccccc3)c3ccccc3)cc12)C(F)(F)F.
What is the InChIKey of [3,20-bis(N-phenylanilino)-12-thiapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-10-yl] trifluoromethanesulfonate?
The InChIKey is YIJAEFMZJCYBHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H29F3N2O3S2/c46-45(47,48)55(51,52)53-42-36-27-15-14-26-35(36)41(50(32-21-9-3-10-22-32)33-23-11-4-12-24-33)40-38-29-39(34-25-13-16-28-37(34)43(38)54-44(40)42)49(30-17-5-1-6-18-30)31-19-7-2-8-20-31/h1-29H.
What are the key properties of [3,20-bis(N-phenylanilino)-12-thiapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-10-yl] trifluoromethanesulfonate?
[3,20-bis(N-phenylanilino)-12-thiapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-10-yl] trifluoromethanesulfonate has a molecular weight of 766.87 g/mol, XLogP of 13.53, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,20-bis(N-phenylanilino)-12-thiapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-10-yl] trifluoromethanesulfonate is sourced from PubChem (CID 162473617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).