18-chloro-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene;N-dibenzothiophen-4-yl-N-[4-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-18-yl)phenyl]dibenzothiophen-4-amine;N-dibenzothiophen-4-yl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophen-4-amine;hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecayne;iodomethane

C129H73BClIN4O4S4 — CID 157109959

About 18-chloro-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene;N-dibenzothiophen-4-yl-N-[4-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-18-yl)phenyl]dibenzothiophen-4-amine;N-dibenzothiophen-4-yl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophen-4-amine;hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecayne;iodomethane

18-chloro-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene;N-dibenzothiophen-4-yl-N-[4-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-18-yl)phenyl]dibenzothiophen-4-amine;N-dibenzothiophen-4-yl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophen-4-amine;hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecayne;iodomethane (PubChem CID 157109959) has the molecular formula C129H73BClIN4O4S4 and a molecular weight of 2044.46 g/mol. Its IUPAC name is 18-chloro-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene;N-dibenzothiophen-4-yl-N-[4-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-18-yl)phenyl]dibenzothiophen-4-amine;N-dibenzothiophen-4-yl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophen-4-amine;hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecayne;iodomethane.

Molecular Properties

• Compound Name: 18-chloro-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene;N-dibenzothiophen-4-yl-N-[4-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-18-yl)phenyl]dibenzothiophen-4-amine;N-dibenzothiophen-4-yl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophen-4-amine;hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecayne;iodomethane
• PubChem CID: 157109959
• Molecular Formula: C129H73BClIN4O4S4
• Molecular Weight: 2044.46 g/mol
• Exact Mass: 2042.33
• IUPAC Name: 18-chloro-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene;N-dibenzothiophen-4-yl-N-[4-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-18-yl)phenyl]dibenzothiophen-4-amine;N-dibenzothiophen-4-yl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophen-4-amine;hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecayne;iodomethane
• SMILES: C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C.CC1(C)OB(c2ccc(N(c3cccc4c3sc3ccccc34)c3cccc4c3sc3ccccc34)cc2)OC1(C)C.CI.Clc1cccc2c1-n1c3ccccc3c3cccc(c31)O2.c1cc2c(c(-c3ccc(N(c4cccc5c4sc4ccccc45)c4cccc5c4sc4ccccc45)cc3)c1)-n1c3ccccc3c3cccc(c31)O2
• InChI: InChI=1S/C48H28N2OS2.C36H30BNO2S2.C26H2.C18H10ClNO.CH3I/c1-4-18-38-32(11-1)35-15-10-22-42-46(35)50(38)45-31(14-9-21-41(45)51-42)29-25-27-30(28-26-29)49(39-19-7-16-36-33-12-2-5-23-43(33)52-47(36)39)40-20-8-17-37-34-13-3-6-24-44(34)53-48(37)40;1-35(2)36(3,4)40-37(39-35)23-19-21-24(22-20-23)38(29-15-9-13-27-25-11-5-7-17-31(25)41-33(27)29)30-16-10-14-28-26-12-6-8-18-32(26)42-34(28)30;1-3-5-7-9-11-13-15-17-19-21-23-25-26-24-22-20-18-16-14-12-10-8-6-4-2;19-13-7-4-10-16-18(13)20-14-8-2-1-5-11(14)12-6-3-9-15(21-16)17(12)20;1-2/h1-28H;5-22H,1-4H3;1-2H;1-10H;1H3
• InChIKey: AGSRKRCSHDELFF-UHFFFAOYSA-N
• XLogP: 31.84
• TPSA: 53.26 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2044.46
LogP ≤ 5	31.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 18-chloro-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene;N-dibenzothiophen-4-yl-N-[4-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-18-yl)phenyl]dibenzothiophen-4-amine;N-dibenzothiophen-4-yl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophen-4-amine;hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecayne;iodomethane?

The IUPAC name of 18-chloro-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene;N-dibenzothiophen-4-yl-N-[4-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-18-yl)phenyl]dibenzothiophen-4-amine;N-dibenzothiophen-4-yl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophen-4-amine;hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecayne;iodomethane (CID 157109959) is 18-chloro-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene;N-dibenzothiophen-4-yl-N-[4-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-18-yl)phenyl]dibenzothiophen-4-amine;N-dibenzothiophen-4-yl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophen-4-amine;hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecayne;iodomethane.

What is the SMILES notation for 18-chloro-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene;N-dibenzothiophen-4-yl-N-[4-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-18-yl)phenyl]dibenzothiophen-4-amine;N-dibenzothiophen-4-yl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophen-4-amine;hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecayne;iodomethane?

The canonical SMILES for 18-chloro-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene;N-dibenzothiophen-4-yl-N-[4-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-18-yl)phenyl]dibenzothiophen-4-amine;N-dibenzothiophen-4-yl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophen-4-amine;hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecayne;iodomethane is C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C.CC1(C)OB(c2ccc(N(c3cccc4c3sc3ccccc34)c3cccc4c3sc3ccccc34)cc2)OC1(C)C.CI.Clc1cccc2c1-n1c3ccccc3c3cccc(c31)O2.c1cc2c(c(-c3ccc(N(c4cccc5c4sc4ccccc45)c4cccc5c4sc4ccccc45)cc3)c1)-n1c3ccccc3c3cccc(c31)O2.

What is the InChIKey of 18-chloro-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene;N-dibenzothiophen-4-yl-N-[4-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-18-yl)phenyl]dibenzothiophen-4-amine;N-dibenzothiophen-4-yl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophen-4-amine;hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecayne;iodomethane?

The InChIKey is AGSRKRCSHDELFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28N2OS2.C36H30BNO2S2.C26H2.C18H10ClNO.CH3I/c1-4-18-38-32(11-1)35-15-10-22-42-46(35)50(38)45-31(14-9-21-41(45)51-42)29-25-27-30(28-26-29)49(39-19-7-16-36-33-12-2-5-23-43(33)52-47(36)39)40-20-8-17-37-34-13-3-6-24-44(34)53-48(37)40;1-35(2)36(3,4)40-37(39-35)23-19-21-24(22-20-23)38(29-15-9-13-27-25-11-5-7-17-31(25)41-33(27)29)30-16-10-14-28-26-12-6-8-18-32(26)42-34(28)30;1-3-5-7-9-11-13-15-17-19-21-23-25-26-24-22-20-18-16-14-12-10-8-6-4-2;19-13-7-4-10-16-18(13)20-14-8-2-1-5-11(14)12-6-3-9-15(21-16)17(12)20;1-2/h1-28H;5-22H,1-4H3;1-2H;1-10H;1H3.

What are the key properties of 18-chloro-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene;N-dibenzothiophen-4-yl-N-[4-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-18-yl)phenyl]dibenzothiophen-4-amine;N-dibenzothiophen-4-yl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophen-4-amine;hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecayne;iodomethane?

18-chloro-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene;N-dibenzothiophen-4-yl-N-[4-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-18-yl)phenyl]dibenzothiophen-4-amine;N-dibenzothiophen-4-yl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophen-4-amine;hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecayne;iodomethane has a molecular weight of 2044.46 g/mol, XLogP of 31.84, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 18-chloro-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene;N-dibenzothiophen-4-yl-N-[4-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-18-yl)phenyl]dibenzothiophen-4-amine;N-dibenzothiophen-4-yl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophen-4-amine;hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecayne;iodomethane is sourced from PubChem (CID 157109959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).