8,21-dimethyl-18,26-bis(4-methylphenyl)-13-oxa-5-thia-18,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene

C38H28N2OS — CID 58339975

IUPAC8,21-dimethyl-18,26-bis(4-methylphenyl)-13-oxa-5-thia-18,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene
SMILESCc1ccc(-n2c3cc(C)ccc3c3c2c2cc4oc5c6ccc(C)cc6sc5c4cc2n3-c2ccc(C)cc2)cc1
InChIInChI=1S/C38H28N2OS/c1-21-5-11-25(12-6-21)39-31-17-23(3)9-15-27(31)35-36(39)29-20-33-30(19-32(29)40(35)26-13-7-22(2)8-14-26)38-37(41-33)28-16-10-24(4)18-34(28)42-38/h5-20H,1-4H3
InChIKeyXXSMUZYGJUXNHQ-UHFFFAOYSA-N
MW560.72 g/mol
LogP11.08
Rot. Bonds2

About 8,21-dimethyl-18,26-bis(4-methylphenyl)-13-oxa-5-thia-18,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene

8,21-dimethyl-18,26-bis(4-methylphenyl)-13-oxa-5-thia-18,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene (PubChem CID 58339975) has the molecular formula C38H28N2OS and a molecular weight of 560.72 g/mol. Its IUPAC name is 8,21-dimethyl-18,26-bis(4-methylphenyl)-13-oxa-5-thia-18,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene.

Molecular Properties

Compound Name8,21-dimethyl-18,26-bis(4-methylphenyl)-13-oxa-5-thia-18,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene
PubChem CID58339975
Molecular FormulaC38H28N2OS
Molecular Weight560.72 g/mol
Exact Mass560.19
IUPAC Name8,21-dimethyl-18,26-bis(4-methylphenyl)-13-oxa-5-thia-18,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene
SMILESCc1ccc(-n2c3cc(C)ccc3c3c2c2cc4oc5c6ccc(C)cc6sc5c4cc2n3-c2ccc(C)cc2)cc1
InChIInChI=1S/C38H28N2OS/c1-21-5-11-25(12-6-21)39-31-17-23(3)9-15-27(31)35-36(39)29-20-33-30(19-32(29)40(35)26-13-7-22(2)8-14-26)38-37(41-33)28-16-10-24(4)18-34(28)42-38/h5-20H,1-4H3
InChIKeyXXSMUZYGJUXNHQ-UHFFFAOYSA-N
XLogP11.08
TPSA23.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.72
LogP ≤ 511.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 8,21-dimethyl-18,26-bis(4-methylphenyl)-13-oxa-5-thia-18,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8,21-dimethyl-18,26-bis(4-methylphenyl)-13-oxa-5-thia-18,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene?
The IUPAC name of 8,21-dimethyl-18,26-bis(4-methylphenyl)-13-oxa-5-thia-18,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene (CID 58339975) is 8,21-dimethyl-18,26-bis(4-methylphenyl)-13-oxa-5-thia-18,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene.
What is the SMILES notation for 8,21-dimethyl-18,26-bis(4-methylphenyl)-13-oxa-5-thia-18,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene?
The canonical SMILES for 8,21-dimethyl-18,26-bis(4-methylphenyl)-13-oxa-5-thia-18,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene is Cc1ccc(-n2c3cc(C)ccc3c3c2c2cc4oc5c6ccc(C)cc6sc5c4cc2n3-c2ccc(C)cc2)cc1.
What is the InChIKey of 8,21-dimethyl-18,26-bis(4-methylphenyl)-13-oxa-5-thia-18,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene?
The InChIKey is XXSMUZYGJUXNHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28N2OS/c1-21-5-11-25(12-6-21)39-31-17-23(3)9-15-27(31)35-36(39)29-20-33-30(19-32(29)40(35)26-13-7-22(2)8-14-26)38-37(41-33)28-16-10-24(4)18-34(28)42-38/h5-20H,1-4H3.
What are the key properties of 8,21-dimethyl-18,26-bis(4-methylphenyl)-13-oxa-5-thia-18,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene?
8,21-dimethyl-18,26-bis(4-methylphenyl)-13-oxa-5-thia-18,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene has a molecular weight of 560.72 g/mol, XLogP of 11.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8,21-dimethyl-18,26-bis(4-methylphenyl)-13-oxa-5-thia-18,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene is sourced from PubChem (CID 58339975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).