25-dibenzofuran-4-yl-22-dibenzothiophen-2-yl-32,32-dimethyl-22-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.023,28]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,23(28),24,26,29-pentadecaene

C57H35NOS — CID 90222685

IUPAC25-dibenzofuran-4-yl-22-dibenzothiophen-2-yl-32,32-dimethyl-22-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.023,28]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,23(28),24,26,29-pentadecaene
SMILESCC1(C)c2cc3c4ccccc4c4ccccc4c3cc2-c2cc3c(cc21)c1ccc(-c2cccc4c2oc2ccccc24)cc1n3-c1ccc2sc3ccccc3c2c1
InChIInChI=1S/C57H35NOS/c1-57(2)49-29-44-38-15-6-4-13-36(38)35-12-3-5-14-37(35)43(44)28-45(49)46-31-52-47(30-50(46)57)39-24-22-32(34-18-11-19-42-40-16-7-9-20-53(40)59-56(34)42)26-51(39)58(52)33-23-25-55-48(27-33)41-17-8-10-21-54(41)60-55/h3-31H,1-2H3
InChIKeyQUPKFLVJWAACBC-UHFFFAOYSA-N
MW781.98 g/mol
LogP16.48
Rot. Bonds2

About 25-dibenzofuran-4-yl-22-dibenzothiophen-2-yl-32,32-dimethyl-22-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.023,28]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,23(28),24,26,29-pentadecaene

25-dibenzofuran-4-yl-22-dibenzothiophen-2-yl-32,32-dimethyl-22-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.023,28]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,23(28),24,26,29-pentadecaene (PubChem CID 90222685) has the molecular formula C57H35NOS and a molecular weight of 781.98 g/mol. Its IUPAC name is 25-dibenzofuran-4-yl-22-dibenzothiophen-2-yl-32,32-dimethyl-22-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.023,28]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,23(28),24,26,29-pentadecaene.

Molecular Properties

Compound Name25-dibenzofuran-4-yl-22-dibenzothiophen-2-yl-32,32-dimethyl-22-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.023,28]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,23(28),24,26,29-pentadecaene
PubChem CID90222685
Molecular FormulaC57H35NOS
Molecular Weight781.98 g/mol
Exact Mass781.24
IUPAC Name25-dibenzofuran-4-yl-22-dibenzothiophen-2-yl-32,32-dimethyl-22-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.023,28]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,23(28),24,26,29-pentadecaene
SMILESCC1(C)c2cc3c4ccccc4c4ccccc4c3cc2-c2cc3c(cc21)c1ccc(-c2cccc4c2oc2ccccc24)cc1n3-c1ccc2sc3ccccc3c2c1
InChIInChI=1S/C57H35NOS/c1-57(2)49-29-44-38-15-6-4-13-36(38)35-12-3-5-14-37(35)43(44)28-45(49)46-31-52-47(30-50(46)57)39-24-22-32(34-18-11-19-42-40-16-7-9-20-53(40)59-56(34)42)26-51(39)58(52)33-23-25-55-48(27-33)41-17-8-10-21-54(41)60-55/h3-31H,1-2H3
InChIKeyQUPKFLVJWAACBC-UHFFFAOYSA-N
XLogP16.48
TPSA18.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.98
LogP ≤ 516.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 25-dibenzofuran-4-yl-22-dibenzothiophen-2-yl-32,32-dimethyl-22-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.023,28]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,23(28),24,26,29-pentadecaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 25-dibenzofuran-4-yl-22-dibenzothiophen-2-yl-32,32-dimethyl-22-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.023,28]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,23(28),24,26,29-pentadecaene?
The IUPAC name of 25-dibenzofuran-4-yl-22-dibenzothiophen-2-yl-32,32-dimethyl-22-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.023,28]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,23(28),24,26,29-pentadecaene (CID 90222685) is 25-dibenzofuran-4-yl-22-dibenzothiophen-2-yl-32,32-dimethyl-22-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.023,28]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,23(28),24,26,29-pentadecaene.
What is the SMILES notation for 25-dibenzofuran-4-yl-22-dibenzothiophen-2-yl-32,32-dimethyl-22-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.023,28]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,23(28),24,26,29-pentadecaene?
The canonical SMILES for 25-dibenzofuran-4-yl-22-dibenzothiophen-2-yl-32,32-dimethyl-22-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.023,28]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,23(28),24,26,29-pentadecaene is CC1(C)c2cc3c4ccccc4c4ccccc4c3cc2-c2cc3c(cc21)c1ccc(-c2cccc4c2oc2ccccc24)cc1n3-c1ccc2sc3ccccc3c2c1.
What is the InChIKey of 25-dibenzofuran-4-yl-22-dibenzothiophen-2-yl-32,32-dimethyl-22-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.023,28]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,23(28),24,26,29-pentadecaene?
The InChIKey is QUPKFLVJWAACBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H35NOS/c1-57(2)49-29-44-38-15-6-4-13-36(38)35-12-3-5-14-37(35)43(44)28-45(49)46-31-52-47(30-50(46)57)39-24-22-32(34-18-11-19-42-40-16-7-9-20-53(40)59-56(34)42)26-51(39)58(52)33-23-25-55-48(27-33)41-17-8-10-21-54(41)60-55/h3-31H,1-2H3.
What are the key properties of 25-dibenzofuran-4-yl-22-dibenzothiophen-2-yl-32,32-dimethyl-22-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.023,28]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,23(28),24,26,29-pentadecaene?
25-dibenzofuran-4-yl-22-dibenzothiophen-2-yl-32,32-dimethyl-22-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.023,28]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,23(28),24,26,29-pentadecaene has a molecular weight of 781.98 g/mol, XLogP of 16.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 25-dibenzofuran-4-yl-22-dibenzothiophen-2-yl-32,32-dimethyl-22-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.023,28]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,23(28),24,26,29-pentadecaene is sourced from PubChem (CID 90222685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).