8,22-dimethyl-17-(4-methylphenyl)-3-oxa-11,14,25,28-tetrathia-17-azaoctacyclo[13.13.0.02,13.04,12.05,10.016,27.018,26.019,24]octacosa-1(15),2(13),4(12),5(10),6,8,16(27),18(26),19(24),20,22-undecaene

C31H19NOS4 — CID 58339774

IUPAC8,22-dimethyl-17-(4-methylphenyl)-3-oxa-11,14,25,28-tetrathia-17-azaoctacyclo[13.13.0.02,13.04,12.05,10.016,27.018,26.019,24]octacosa-1(15),2(13),4(12),5(10),6,8,16(27),18(26),19(24),20,22-undecaene
SMILESCc1ccc(-n2c3c4ccc(C)cc4sc3c3sc4c5oc6c7ccc(C)cc7sc6c5sc4c32)cc1
InChIInChI=1S/C31H19NOS4/c1-14-4-8-17(9-5-14)32-22-18-10-6-15(2)12-20(18)34-26(22)27-23(32)28-30(36-27)25-31(37-28)29-24(33-25)19-11-7-16(3)13-21(19)35-29/h4-13H,1-3H3
InChIKeyCJVWULPFKOEXOM-UHFFFAOYSA-N
MW549.77 g/mol
LogP11.31
Rot. Bonds1

About 8,22-dimethyl-17-(4-methylphenyl)-3-oxa-11,14,25,28-tetrathia-17-azaoctacyclo[13.13.0.02,13.04,12.05,10.016,27.018,26.019,24]octacosa-1(15),2(13),4(12),5(10),6,8,16(27),18(26),19(24),20,22-undecaene

8,22-dimethyl-17-(4-methylphenyl)-3-oxa-11,14,25,28-tetrathia-17-azaoctacyclo[13.13.0.02,13.04,12.05,10.016,27.018,26.019,24]octacosa-1(15),2(13),4(12),5(10),6,8,16(27),18(26),19(24),20,22-undecaene (PubChem CID 58339774) has the molecular formula C31H19NOS4 and a molecular weight of 549.77 g/mol. Its IUPAC name is 8,22-dimethyl-17-(4-methylphenyl)-3-oxa-11,14,25,28-tetrathia-17-azaoctacyclo[13.13.0.02,13.04,12.05,10.016,27.018,26.019,24]octacosa-1(15),2(13),4(12),5(10),6,8,16(27),18(26),19(24),20,22-undecaene.

Molecular Properties

Compound Name8,22-dimethyl-17-(4-methylphenyl)-3-oxa-11,14,25,28-tetrathia-17-azaoctacyclo[13.13.0.02,13.04,12.05,10.016,27.018,26.019,24]octacosa-1(15),2(13),4(12),5(10),6,8,16(27),18(26),19(24),20,22-undecaene
PubChem CID58339774
Molecular FormulaC31H19NOS4
Molecular Weight549.77 g/mol
Exact Mass549.03
IUPAC Name8,22-dimethyl-17-(4-methylphenyl)-3-oxa-11,14,25,28-tetrathia-17-azaoctacyclo[13.13.0.02,13.04,12.05,10.016,27.018,26.019,24]octacosa-1(15),2(13),4(12),5(10),6,8,16(27),18(26),19(24),20,22-undecaene
SMILESCc1ccc(-n2c3c4ccc(C)cc4sc3c3sc4c5oc6c7ccc(C)cc7sc6c5sc4c32)cc1
InChIInChI=1S/C31H19NOS4/c1-14-4-8-17(9-5-14)32-22-18-10-6-15(2)12-20(18)34-26(22)27-23(32)28-30(36-27)25-31(37-28)29-24(33-25)19-11-7-16(3)13-21(19)35-29/h4-13H,1-3H3
InChIKeyCJVWULPFKOEXOM-UHFFFAOYSA-N
XLogP11.31
TPSA18.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.77
LogP ≤ 511.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 8,22-dimethyl-17-(4-methylphenyl)-3-oxa-11,14,25,28-tetrathia-17-azaoctacyclo[13.13.0.02,13.04,12.05,10.016,27.018,26.019,24]octacosa-1(15),2(13),4(12),5(10),6,8,16(27),18(26),19(24),20,22-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8,22-dimethyl-17-(4-methylphenyl)-3-oxa-11,14,25,28-tetrathia-17-azaoctacyclo[13.13.0.02,13.04,12.05,10.016,27.018,26.019,24]octacosa-1(15),2(13),4(12),5(10),6,8,16(27),18(26),19(24),20,22-undecaene?
The IUPAC name of 8,22-dimethyl-17-(4-methylphenyl)-3-oxa-11,14,25,28-tetrathia-17-azaoctacyclo[13.13.0.02,13.04,12.05,10.016,27.018,26.019,24]octacosa-1(15),2(13),4(12),5(10),6,8,16(27),18(26),19(24),20,22-undecaene (CID 58339774) is 8,22-dimethyl-17-(4-methylphenyl)-3-oxa-11,14,25,28-tetrathia-17-azaoctacyclo[13.13.0.02,13.04,12.05,10.016,27.018,26.019,24]octacosa-1(15),2(13),4(12),5(10),6,8,16(27),18(26),19(24),20,22-undecaene.
What is the SMILES notation for 8,22-dimethyl-17-(4-methylphenyl)-3-oxa-11,14,25,28-tetrathia-17-azaoctacyclo[13.13.0.02,13.04,12.05,10.016,27.018,26.019,24]octacosa-1(15),2(13),4(12),5(10),6,8,16(27),18(26),19(24),20,22-undecaene?
The canonical SMILES for 8,22-dimethyl-17-(4-methylphenyl)-3-oxa-11,14,25,28-tetrathia-17-azaoctacyclo[13.13.0.02,13.04,12.05,10.016,27.018,26.019,24]octacosa-1(15),2(13),4(12),5(10),6,8,16(27),18(26),19(24),20,22-undecaene is Cc1ccc(-n2c3c4ccc(C)cc4sc3c3sc4c5oc6c7ccc(C)cc7sc6c5sc4c32)cc1.
What is the InChIKey of 8,22-dimethyl-17-(4-methylphenyl)-3-oxa-11,14,25,28-tetrathia-17-azaoctacyclo[13.13.0.02,13.04,12.05,10.016,27.018,26.019,24]octacosa-1(15),2(13),4(12),5(10),6,8,16(27),18(26),19(24),20,22-undecaene?
The InChIKey is CJVWULPFKOEXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19NOS4/c1-14-4-8-17(9-5-14)32-22-18-10-6-15(2)12-20(18)34-26(22)27-23(32)28-30(36-27)25-31(37-28)29-24(33-25)19-11-7-16(3)13-21(19)35-29/h4-13H,1-3H3.
What are the key properties of 8,22-dimethyl-17-(4-methylphenyl)-3-oxa-11,14,25,28-tetrathia-17-azaoctacyclo[13.13.0.02,13.04,12.05,10.016,27.018,26.019,24]octacosa-1(15),2(13),4(12),5(10),6,8,16(27),18(26),19(24),20,22-undecaene?
8,22-dimethyl-17-(4-methylphenyl)-3-oxa-11,14,25,28-tetrathia-17-azaoctacyclo[13.13.0.02,13.04,12.05,10.016,27.018,26.019,24]octacosa-1(15),2(13),4(12),5(10),6,8,16(27),18(26),19(24),20,22-undecaene has a molecular weight of 549.77 g/mol, XLogP of 11.31, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8,22-dimethyl-17-(4-methylphenyl)-3-oxa-11,14,25,28-tetrathia-17-azaoctacyclo[13.13.0.02,13.04,12.05,10.016,27.018,26.019,24]octacosa-1(15),2(13),4(12),5(10),6,8,16(27),18(26),19(24),20,22-undecaene is sourced from PubChem (CID 58339774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).