3,12,21-tris[[2,4,6-tri(propan-2-yl)phenyl]sulfonyl]-3,12,21-triazatetracyclo[21.4.0.05,10.014,19]heptacosa-1(27),5,7,9,14,16,18,23,25-nonaene

C69H93N3O6S3 — CID 11007699

IUPAC3,12,21-tris[[2,4,6-tri(propan-2-yl)phenyl]sulfonyl]-3,12,21-triazatetracyclo[21.4.0.05,10.014,19]heptacosa-1(27),5,7,9,14,16,18,23,25-nonaene
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)N2Cc3ccccc3CN(S(=O)(=O)c3c(C(C)C)cc(C(C)C)cc3C(C)C)Cc3ccccc3CN(S(=O)(=O)c3c(C(C)C)cc(C(C)C)cc3C(C)C)Cc3ccccc3C2)c(C(C)C)c1
InChIInChI=1S/C69H93N3O6S3/c1-43(2)58-31-61(46(7)8)67(62(32-58)47(9)10)79(73,74)70-37-52-25-19-21-27-54(52)39-71(80(75,76)68-63(48(11)12)33-59(44(3)4)34-64(68)49(13)14)41-56-29-23-24-30-57(56)42-72(40-55-28-22-20-26-53(55)38-70)81(77,78)69-65(50(15)16)35-60(45(5)6)36-66(69)51(17)18/h19-36,43-51H,37-42H2,1-18H3
InChIKeyQUWHGKCTBAFAEK-UHFFFAOYSA-N
MW1156.72 g/mol
LogP17.28
Rot. Bonds15

About 3,12,21-tris[[2,4,6-tri(propan-2-yl)phenyl]sulfonyl]-3,12,21-triazatetracyclo[21.4.0.05,10.014,19]heptacosa-1(27),5,7,9,14,16,18,23,25-nonaene

3,12,21-tris[[2,4,6-tri(propan-2-yl)phenyl]sulfonyl]-3,12,21-triazatetracyclo[21.4.0.05,10.014,19]heptacosa-1(27),5,7,9,14,16,18,23,25-nonaene (PubChem CID 11007699) has the molecular formula C69H93N3O6S3 and a molecular weight of 1156.72 g/mol. Its IUPAC name is 3,12,21-tris[[2,4,6-tri(propan-2-yl)phenyl]sulfonyl]-3,12,21-triazatetracyclo[21.4.0.05,10.014,19]heptacosa-1(27),5,7,9,14,16,18,23,25-nonaene.

Molecular Properties

Compound Name3,12,21-tris[[2,4,6-tri(propan-2-yl)phenyl]sulfonyl]-3,12,21-triazatetracyclo[21.4.0.05,10.014,19]heptacosa-1(27),5,7,9,14,16,18,23,25-nonaene
PubChem CID11007699
Molecular FormulaC69H93N3O6S3
Molecular Weight1156.72 g/mol
Exact Mass1155.62
IUPAC Name3,12,21-tris[[2,4,6-tri(propan-2-yl)phenyl]sulfonyl]-3,12,21-triazatetracyclo[21.4.0.05,10.014,19]heptacosa-1(27),5,7,9,14,16,18,23,25-nonaene
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)N2Cc3ccccc3CN(S(=O)(=O)c3c(C(C)C)cc(C(C)C)cc3C(C)C)Cc3ccccc3CN(S(=O)(=O)c3c(C(C)C)cc(C(C)C)cc3C(C)C)Cc3ccccc3C2)c(C(C)C)c1
InChIInChI=1S/C69H93N3O6S3/c1-43(2)58-31-61(46(7)8)67(62(32-58)47(9)10)79(73,74)70-37-52-25-19-21-27-54(52)39-71(80(75,76)68-63(48(11)12)33-59(44(3)4)34-64(68)49(13)14)41-56-29-23-24-30-57(56)42-72(40-55-28-22-20-26-53(55)38-70)81(77,78)69-65(50(15)16)35-60(45(5)6)36-66(69)51(17)18/h19-36,43-51H,37-42H2,1-18H3
InChIKeyQUWHGKCTBAFAEK-UHFFFAOYSA-N
XLogP17.28
TPSA112.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001156.72
LogP ≤ 517.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3,12,21-tris[[2,4,6-tri(propan-2-yl)phenyl]sulfonyl]-3,12,21-triazatetracyclo[21.4.0.05,10.014,19]heptacosa-1(27),5,7,9,14,16,18,23,25-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,12,21-tris[[2,4,6-tri(propan-2-yl)phenyl]sulfonyl]-3,12,21-triazatetracyclo[21.4.0.05,10.014,19]heptacosa-1(27),5,7,9,14,16,18,23,25-nonaene?
The IUPAC name of 3,12,21-tris[[2,4,6-tri(propan-2-yl)phenyl]sulfonyl]-3,12,21-triazatetracyclo[21.4.0.05,10.014,19]heptacosa-1(27),5,7,9,14,16,18,23,25-nonaene (CID 11007699) is 3,12,21-tris[[2,4,6-tri(propan-2-yl)phenyl]sulfonyl]-3,12,21-triazatetracyclo[21.4.0.05,10.014,19]heptacosa-1(27),5,7,9,14,16,18,23,25-nonaene.
What is the SMILES notation for 3,12,21-tris[[2,4,6-tri(propan-2-yl)phenyl]sulfonyl]-3,12,21-triazatetracyclo[21.4.0.05,10.014,19]heptacosa-1(27),5,7,9,14,16,18,23,25-nonaene?
The canonical SMILES for 3,12,21-tris[[2,4,6-tri(propan-2-yl)phenyl]sulfonyl]-3,12,21-triazatetracyclo[21.4.0.05,10.014,19]heptacosa-1(27),5,7,9,14,16,18,23,25-nonaene is CC(C)c1cc(C(C)C)c(S(=O)(=O)N2Cc3ccccc3CN(S(=O)(=O)c3c(C(C)C)cc(C(C)C)cc3C(C)C)Cc3ccccc3CN(S(=O)(=O)c3c(C(C)C)cc(C(C)C)cc3C(C)C)Cc3ccccc3C2)c(C(C)C)c1.
What is the InChIKey of 3,12,21-tris[[2,4,6-tri(propan-2-yl)phenyl]sulfonyl]-3,12,21-triazatetracyclo[21.4.0.05,10.014,19]heptacosa-1(27),5,7,9,14,16,18,23,25-nonaene?
The InChIKey is QUWHGKCTBAFAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H93N3O6S3/c1-43(2)58-31-61(46(7)8)67(62(32-58)47(9)10)79(73,74)70-37-52-25-19-21-27-54(52)39-71(80(75,76)68-63(48(11)12)33-59(44(3)4)34-64(68)49(13)14)41-56-29-23-24-30-57(56)42-72(40-55-28-22-20-26-53(55)38-70)81(77,78)69-65(50(15)16)35-60(45(5)6)36-66(69)51(17)18/h19-36,43-51H,37-42H2,1-18H3.
What are the key properties of 3,12,21-tris[[2,4,6-tri(propan-2-yl)phenyl]sulfonyl]-3,12,21-triazatetracyclo[21.4.0.05,10.014,19]heptacosa-1(27),5,7,9,14,16,18,23,25-nonaene?
3,12,21-tris[[2,4,6-tri(propan-2-yl)phenyl]sulfonyl]-3,12,21-triazatetracyclo[21.4.0.05,10.014,19]heptacosa-1(27),5,7,9,14,16,18,23,25-nonaene has a molecular weight of 1156.72 g/mol, XLogP of 17.28, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,12,21-tris[[2,4,6-tri(propan-2-yl)phenyl]sulfonyl]-3,12,21-triazatetracyclo[21.4.0.05,10.014,19]heptacosa-1(27),5,7,9,14,16,18,23,25-nonaene is sourced from PubChem (CID 11007699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).