(23-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl) trifluoromethanesulfonate

C31H18F3NO3S — CID 87410305

IUPAC(23-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2c(c1)c1ccccc1c1cc3c(cc21)c1ccccc1n3-c1ccccc1)C(F)(F)F
InChIInChI=1S/C31H18F3NO3S/c32-31(33,34)39(36,37)38-20-14-15-23-25(16-20)21-10-4-5-11-22(21)27-18-30-28(17-26(23)27)24-12-6-7-13-29(24)35(30)19-8-2-1-3-9-19/h1-18H
InChIKeyPDZYRNLSEVJCDS-UHFFFAOYSA-N
MW541.55 g/mol
LogP8.47
Rot. Bonds3

About (23-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl) trifluoromethanesulfonate

(23-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl) trifluoromethanesulfonate (PubChem CID 87410305) has the molecular formula C31H18F3NO3S and a molecular weight of 541.55 g/mol. Its IUPAC name is (23-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(23-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl) trifluoromethanesulfonate
PubChem CID87410305
Molecular FormulaC31H18F3NO3S
Molecular Weight541.55 g/mol
Exact Mass541.10
IUPAC Name(23-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2c(c1)c1ccccc1c1cc3c(cc21)c1ccccc1n3-c1ccccc1)C(F)(F)F
InChIInChI=1S/C31H18F3NO3S/c32-31(33,34)39(36,37)38-20-14-15-23-25(16-20)21-10-4-5-11-22(21)27-18-30-28(17-26(23)27)24-12-6-7-13-29(24)35(30)19-8-2-1-3-9-19/h1-18H
InChIKeyPDZYRNLSEVJCDS-UHFFFAOYSA-N
XLogP8.47
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.55
LogP ≤ 58.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

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23-phenyl-10-(4-phenylphenyl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaene
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11,16,26-triphenyl-11,16,26-triazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.020,25]octacosa-1(17),2(14),3,5,7,9,12,18,20,22,24,27-dodecaene-15-thione
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4,24-bis(3-carbazol-9-ylcarbazol-9-yl)-11,18,31,38-tetraphenyl-11,18,31,38-tetrazanonacyclo[26.12.0.02,7.08,21.010,19.012,17.022,27.030,39.032,37]tetraconta-1(40),2(7),3,5,8,10(19),12,14,16,20,22(27),23,25,28,30(39),32,34,36-octadecaene;4-(3-carbazol-9-ylcarbazol-9-yl)-11,18,31,38-tetraphenyl-11,18,31,38-tetrazanonacyclo[26.12.0.02,7.08,21.010,19.012,17.022,27.030,39.032,37]tetraconta-1(40),2(7),3,5,8,10(19),12,14,16,20,22,24,26,28,30(39),32,34,36-octadecaene;4,24-di(carbazol-9-yl)-11,18,31,38-tetraphenyl-11,18,31,38-tetrazanonacyclo[26.12.0.02,7.08,21.010,19.012,17.022,27.030,39.032,37]tetraconta-1(40),2(7),3,5,8,10(19),12,14,16,20,22(27),23,25,28,30(39),32,34,36-octadecaene;19,24-di(carbazol-9-yl)-5,12,31,38-tetraphenyl-5,12,31,38-tetrazanonacyclo[26.12.0.02,15.04,13.06,11.016,21.022,27.030,39.032,37]tetraconta-1(40),2,4(13),6,8,10,14,16(21),17,19,22(27),23,25,28,30(39),32,34,36-octadecaene
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(19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-10-yl) trifluoromethanesulfonate
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Frequently Asked Questions

What is the IUPAC name of (23-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl) trifluoromethanesulfonate?
The IUPAC name of (23-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl) trifluoromethanesulfonate (CID 87410305) is (23-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl) trifluoromethanesulfonate.
What is the SMILES notation for (23-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl) trifluoromethanesulfonate?
The canonical SMILES for (23-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl) trifluoromethanesulfonate is O=S(=O)(Oc1ccc2c(c1)c1ccccc1c1cc3c(cc21)c1ccccc1n3-c1ccccc1)C(F)(F)F.
What is the InChIKey of (23-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl) trifluoromethanesulfonate?
The InChIKey is PDZYRNLSEVJCDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H18F3NO3S/c32-31(33,34)39(36,37)38-20-14-15-23-25(16-20)21-10-4-5-11-22(21)27-18-30-28(17-26(23)27)24-12-6-7-13-29(24)35(30)19-8-2-1-3-9-19/h1-18H.
What are the key properties of (23-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl) trifluoromethanesulfonate?
(23-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl) trifluoromethanesulfonate has a molecular weight of 541.55 g/mol, XLogP of 8.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (23-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl) trifluoromethanesulfonate is sourced from PubChem (CID 87410305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).