8,21-dimethyl-5,18-bis(4-methylphenyl)-13-oxa-5,18-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4(12),6(11),7,9,15,17(25),19(24),20,22-undecaene

C39H30N2O — CID 58340078

IUPAC8,21-dimethyl-5,18-bis(4-methylphenyl)-13-oxa-5,18-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4(12),6(11),7,9,15,17(25),19(24),20,22-undecaene
SMILESCc1ccc(-n2c3c(c4ccc(C)cc42)Cc2cc4c(cc2-3)oc2c3ccc(C)cc3n(-c3ccc(C)cc3)c42)cc1
InChIInChI=1S/C39H30N2O/c1-22-5-11-27(12-6-22)40-34-17-24(3)9-15-29(34)32-19-26-20-33-36(21-31(26)37(32)40)42-39-30-16-10-25(4)18-35(30)41(38(33)39)28-13-7-23(2)8-14-28/h5-18,20-21H,19H2,1-4H3
InChIKeyZOQAWNAKTBEOMN-UHFFFAOYSA-N
MW542.68 g/mol
LogP10.28
Rot. Bonds2

About 8,21-dimethyl-5,18-bis(4-methylphenyl)-13-oxa-5,18-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4(12),6(11),7,9,15,17(25),19(24),20,22-undecaene

8,21-dimethyl-5,18-bis(4-methylphenyl)-13-oxa-5,18-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4(12),6(11),7,9,15,17(25),19(24),20,22-undecaene (PubChem CID 58340078) has the molecular formula C39H30N2O and a molecular weight of 542.68 g/mol. Its IUPAC name is 8,21-dimethyl-5,18-bis(4-methylphenyl)-13-oxa-5,18-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4(12),6(11),7,9,15,17(25),19(24),20,22-undecaene.

Molecular Properties

Compound Name8,21-dimethyl-5,18-bis(4-methylphenyl)-13-oxa-5,18-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4(12),6(11),7,9,15,17(25),19(24),20,22-undecaene
PubChem CID58340078
Molecular FormulaC39H30N2O
Molecular Weight542.68 g/mol
Exact Mass542.24
IUPAC Name8,21-dimethyl-5,18-bis(4-methylphenyl)-13-oxa-5,18-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4(12),6(11),7,9,15,17(25),19(24),20,22-undecaene
SMILESCc1ccc(-n2c3c(c4ccc(C)cc42)Cc2cc4c(cc2-3)oc2c3ccc(C)cc3n(-c3ccc(C)cc3)c42)cc1
InChIInChI=1S/C39H30N2O/c1-22-5-11-27(12-6-22)40-34-17-24(3)9-15-29(34)32-19-26-20-33-36(21-31(26)37(32)40)42-39-30-16-10-25(4)18-35(30)41(38(33)39)28-13-7-23(2)8-14-28/h5-18,20-21H,19H2,1-4H3
InChIKeyZOQAWNAKTBEOMN-UHFFFAOYSA-N
XLogP10.28
TPSA23.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.68
LogP ≤ 510.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 8,21-dimethyl-5,18-bis(4-methylphenyl)-13-oxa-5,18-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4(12),6(11),7,9,15,17(25),19(24),20,22-undecaene with MolForge

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

Launch Full Analysis

Related Compounds

8,21-dimethyl-18-(4-methylphenyl)-26-oxa-5λ6,13λ6-dithia-18-azaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4(12),6(11),7,9,15,17(25),19(24),20,22-undecaene 5,5,13,13-tetraoxide
CID 58339831
8,21-dimethyl-13,26-bis(4-methylphenyl)-5,18-dithia-13,26-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-5,18-bis(4-methylphenyl)-13-oxa-26-thia-5,18-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4(12),6(11),7,9,15,17(25),19(24),20,22-undecaene;8,21-dimethyl-13,26-bis(4-methylphenyl)-5-oxa-18-thia-13,26-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 160957299
8,21-dimethyl-18-(4-methylphenyl)-5-oxa-13,26-dithia-18-azaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4(12),6(11),7,9,15,17(25),19(24),20,22-undecaene;8,21-dimethyl-18-(4-methylphenyl)-26-oxa-5,13-dithia-18-azaheptacyclo[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-26-(4-methylphenyl)-13-oxa-5,18-dithia-26-azaheptacyclo[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 159523994
3-methyl-12-[4-(4-phenylquinazolin-2-yl)phenyl]-[1]benzofuro[2,3-a]carbazole
CID 163974052
7-[4-[4-[2-[4-[3-[9-[4-[4-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]phenyl]-7-phenylcarbazol-2-yl]phenyl]phenyl]-7-phenylcarbazol-9-yl]phenyl]phenyl]-[1]benzofuro[2,3-b]carbazole
CID 167192720
10-phenyl-8-[4-(7-phenyldibenzofuran-3-yl)phenyl]-[1]benzofuro[3,2-b]indole
CID 164827955
12-[4-(4-carbazol-9-ylphenyl)phenyl]-2-[4-[11-[4-(4-carbazol-9-ylphenyl)phenyl]-[1]benzofuro[3,2-b]carbazol-2-yl]phenyl]-9-phenyl-[1]benzofuro[2,3-a]carbazole
CID 167193369
10,26-dimethyl-13-(4-methylphenyl)-5,16-dioxa-21λ6,29λ6,32-trithia-13-azanonacyclo[17.13.0.03,17.04,15.06,14.07,12.020,31.022,30.023,28]dotriaconta-1,3(17),4(15),6(14),7(12),8,10,18,20(31),22(30),23(28),24,26-tridecaene 21,21,29,29-tetraoxide;10,21,21,26-tetramethyl-5-(4-methylphenyl)-13,16,32-trioxa-29-thia-5-aza-21-silanonacyclo[17.13.0.03,17.04,15.06,14.07,12.020,31.022,30.023,28]dotriaconta-1(19),2,4(15),6(14),7(12),8,10,17,20(31),22(30),23(28),24,26-tridecaene
CID 158930788
10-phenyl-8-[4-(9-phenylcarbazol-3-yl)phenyl]-[1]benzofuro[3,2-b]indole
CID 164828306
12-(4-methylphenyl)-7H-indeno[1,2-a]carbazole
CID 159826504
7-dibenzofuran-4-yl-10-phenyl-[1]benzofuro[3,2-b]indole
CID 164828575
9-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-phenyl-[1]benzofuro[2,3-a]carbazole
CID 163579261

Frequently Asked Questions

What is the IUPAC name of 8,21-dimethyl-5,18-bis(4-methylphenyl)-13-oxa-5,18-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4(12),6(11),7,9,15,17(25),19(24),20,22-undecaene?
The IUPAC name of 8,21-dimethyl-5,18-bis(4-methylphenyl)-13-oxa-5,18-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4(12),6(11),7,9,15,17(25),19(24),20,22-undecaene (CID 58340078) is 8,21-dimethyl-5,18-bis(4-methylphenyl)-13-oxa-5,18-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4(12),6(11),7,9,15,17(25),19(24),20,22-undecaene.
What is the SMILES notation for 8,21-dimethyl-5,18-bis(4-methylphenyl)-13-oxa-5,18-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4(12),6(11),7,9,15,17(25),19(24),20,22-undecaene?
The canonical SMILES for 8,21-dimethyl-5,18-bis(4-methylphenyl)-13-oxa-5,18-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4(12),6(11),7,9,15,17(25),19(24),20,22-undecaene is Cc1ccc(-n2c3c(c4ccc(C)cc42)Cc2cc4c(cc2-3)oc2c3ccc(C)cc3n(-c3ccc(C)cc3)c42)cc1.
What is the InChIKey of 8,21-dimethyl-5,18-bis(4-methylphenyl)-13-oxa-5,18-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4(12),6(11),7,9,15,17(25),19(24),20,22-undecaene?
The InChIKey is ZOQAWNAKTBEOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H30N2O/c1-22-5-11-27(12-6-22)40-34-17-24(3)9-15-29(34)32-19-26-20-33-36(21-31(26)37(32)40)42-39-30-16-10-25(4)18-35(30)41(38(33)39)28-13-7-23(2)8-14-28/h5-18,20-21H,19H2,1-4H3.
What are the key properties of 8,21-dimethyl-5,18-bis(4-methylphenyl)-13-oxa-5,18-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4(12),6(11),7,9,15,17(25),19(24),20,22-undecaene?
8,21-dimethyl-5,18-bis(4-methylphenyl)-13-oxa-5,18-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4(12),6(11),7,9,15,17(25),19(24),20,22-undecaene has a molecular weight of 542.68 g/mol, XLogP of 10.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8,21-dimethyl-5,18-bis(4-methylphenyl)-13-oxa-5,18-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4(12),6(11),7,9,15,17(25),19(24),20,22-undecaene is sourced from PubChem (CID 58340078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).