24-dibenzofuran-2-yl-27-phenyl-3-pyridin-3-yl-31-thia-3,27-diazaoctacyclo[15.14.0.02,10.04,9.011,16.018,30.020,28.021,26]hentriaconta-1(17),2(10),4,6,8,11,13,15,18(30),19,21(26),22,24,28-tetradecaene

C51H29N3OS — CID 130398095

IUPAC24-dibenzofuran-2-yl-27-phenyl-3-pyridin-3-yl-31-thia-3,27-diazaoctacyclo[15.14.0.02,10.04,9.011,16.018,30.020,28.021,26]hentriaconta-1(17),2(10),4,6,8,11,13,15,18(30),19,21(26),22,24,28-tetradecaene
SMILESc1ccc(-n2c3cc(-c4ccc5oc6ccccc6c5c4)ccc3c3cc4c(cc32)sc2c4c3ccccc3c3c4ccccc4n(-c4cccnc4)c23)cc1
InChIInChI=1S/C51H29N3OS/c1-2-11-32(12-3-1)53-43-26-31(30-21-23-46-40(25-30)35-14-7-9-19-45(35)55-46)20-22-34(43)39-27-41-47(28-44(39)53)56-51-49(41)37-16-5-4-15-36(37)48-38-17-6-8-18-42(38)54(50(48)51)33-13-10-24-52-29-33/h1-29H
InChIKeyKCFRCEADYTUMTP-UHFFFAOYSA-N
MW731.88 g/mol
LogP14.36
Rot. Bonds3

About 24-dibenzofuran-2-yl-27-phenyl-3-pyridin-3-yl-31-thia-3,27-diazaoctacyclo[15.14.0.02,10.04,9.011,16.018,30.020,28.021,26]hentriaconta-1(17),2(10),4,6,8,11,13,15,18(30),19,21(26),22,24,28-tetradecaene

24-dibenzofuran-2-yl-27-phenyl-3-pyridin-3-yl-31-thia-3,27-diazaoctacyclo[15.14.0.02,10.04,9.011,16.018,30.020,28.021,26]hentriaconta-1(17),2(10),4,6,8,11,13,15,18(30),19,21(26),22,24,28-tetradecaene (PubChem CID 130398095) has the molecular formula C51H29N3OS and a molecular weight of 731.88 g/mol. Its IUPAC name is 24-dibenzofuran-2-yl-27-phenyl-3-pyridin-3-yl-31-thia-3,27-diazaoctacyclo[15.14.0.02,10.04,9.011,16.018,30.020,28.021,26]hentriaconta-1(17),2(10),4,6,8,11,13,15,18(30),19,21(26),22,24,28-tetradecaene.

Molecular Properties

Compound Name24-dibenzofuran-2-yl-27-phenyl-3-pyridin-3-yl-31-thia-3,27-diazaoctacyclo[15.14.0.02,10.04,9.011,16.018,30.020,28.021,26]hentriaconta-1(17),2(10),4,6,8,11,13,15,18(30),19,21(26),22,24,28-tetradecaene
PubChem CID130398095
Molecular FormulaC51H29N3OS
Molecular Weight731.88 g/mol
Exact Mass731.20
IUPAC Name24-dibenzofuran-2-yl-27-phenyl-3-pyridin-3-yl-31-thia-3,27-diazaoctacyclo[15.14.0.02,10.04,9.011,16.018,30.020,28.021,26]hentriaconta-1(17),2(10),4,6,8,11,13,15,18(30),19,21(26),22,24,28-tetradecaene
SMILESc1ccc(-n2c3cc(-c4ccc5oc6ccccc6c5c4)ccc3c3cc4c(cc32)sc2c4c3ccccc3c3c4ccccc4n(-c4cccnc4)c23)cc1
InChIInChI=1S/C51H29N3OS/c1-2-11-32(12-3-1)53-43-26-31(30-21-23-46-40(25-30)35-14-7-9-19-45(35)55-46)20-22-34(43)39-27-41-47(28-44(39)53)56-51-49(41)37-16-5-4-15-36(37)48-38-17-6-8-18-42(38)54(50(48)51)33-13-10-24-52-29-33/h1-29H
InChIKeyKCFRCEADYTUMTP-UHFFFAOYSA-N
XLogP14.36
TPSA35.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.88
LogP ≤ 514.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 24-dibenzofuran-2-yl-27-phenyl-3-pyridin-3-yl-31-thia-3,27-diazaoctacyclo[15.14.0.02,10.04,9.011,16.018,30.020,28.021,26]hentriaconta-1(17),2(10),4,6,8,11,13,15,18(30),19,21(26),22,24,28-tetradecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 24-dibenzofuran-2-yl-27-phenyl-3-pyridin-3-yl-31-thia-3,27-diazaoctacyclo[15.14.0.02,10.04,9.011,16.018,30.020,28.021,26]hentriaconta-1(17),2(10),4,6,8,11,13,15,18(30),19,21(26),22,24,28-tetradecaene?
The IUPAC name of 24-dibenzofuran-2-yl-27-phenyl-3-pyridin-3-yl-31-thia-3,27-diazaoctacyclo[15.14.0.02,10.04,9.011,16.018,30.020,28.021,26]hentriaconta-1(17),2(10),4,6,8,11,13,15,18(30),19,21(26),22,24,28-tetradecaene (CID 130398095) is 24-dibenzofuran-2-yl-27-phenyl-3-pyridin-3-yl-31-thia-3,27-diazaoctacyclo[15.14.0.02,10.04,9.011,16.018,30.020,28.021,26]hentriaconta-1(17),2(10),4,6,8,11,13,15,18(30),19,21(26),22,24,28-tetradecaene.
What is the SMILES notation for 24-dibenzofuran-2-yl-27-phenyl-3-pyridin-3-yl-31-thia-3,27-diazaoctacyclo[15.14.0.02,10.04,9.011,16.018,30.020,28.021,26]hentriaconta-1(17),2(10),4,6,8,11,13,15,18(30),19,21(26),22,24,28-tetradecaene?
The canonical SMILES for 24-dibenzofuran-2-yl-27-phenyl-3-pyridin-3-yl-31-thia-3,27-diazaoctacyclo[15.14.0.02,10.04,9.011,16.018,30.020,28.021,26]hentriaconta-1(17),2(10),4,6,8,11,13,15,18(30),19,21(26),22,24,28-tetradecaene is c1ccc(-n2c3cc(-c4ccc5oc6ccccc6c5c4)ccc3c3cc4c(cc32)sc2c4c3ccccc3c3c4ccccc4n(-c4cccnc4)c23)cc1.
What is the InChIKey of 24-dibenzofuran-2-yl-27-phenyl-3-pyridin-3-yl-31-thia-3,27-diazaoctacyclo[15.14.0.02,10.04,9.011,16.018,30.020,28.021,26]hentriaconta-1(17),2(10),4,6,8,11,13,15,18(30),19,21(26),22,24,28-tetradecaene?
The InChIKey is KCFRCEADYTUMTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H29N3OS/c1-2-11-32(12-3-1)53-43-26-31(30-21-23-46-40(25-30)35-14-7-9-19-45(35)55-46)20-22-34(43)39-27-41-47(28-44(39)53)56-51-49(41)37-16-5-4-15-36(37)48-38-17-6-8-18-42(38)54(50(48)51)33-13-10-24-52-29-33/h1-29H.
What are the key properties of 24-dibenzofuran-2-yl-27-phenyl-3-pyridin-3-yl-31-thia-3,27-diazaoctacyclo[15.14.0.02,10.04,9.011,16.018,30.020,28.021,26]hentriaconta-1(17),2(10),4,6,8,11,13,15,18(30),19,21(26),22,24,28-tetradecaene?
24-dibenzofuran-2-yl-27-phenyl-3-pyridin-3-yl-31-thia-3,27-diazaoctacyclo[15.14.0.02,10.04,9.011,16.018,30.020,28.021,26]hentriaconta-1(17),2(10),4,6,8,11,13,15,18(30),19,21(26),22,24,28-tetradecaene has a molecular weight of 731.88 g/mol, XLogP of 14.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 24-dibenzofuran-2-yl-27-phenyl-3-pyridin-3-yl-31-thia-3,27-diazaoctacyclo[15.14.0.02,10.04,9.011,16.018,30.020,28.021,26]hentriaconta-1(17),2(10),4,6,8,11,13,15,18(30),19,21(26),22,24,28-tetradecaene is sourced from PubChem (CID 130398095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).