18-(3-chlorophenyl)-21-oxa-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene;18-[3-[3-(6-phenyldibenzothiophen-4-yl)phenyl]phenyl]-21-oxa-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene;4,4,5,5-tetramethyl-2-[3-(6-phenyldibenzothiophen-4-yl)phenyl]-1,3,2-dioxaborolane

C102H68BClN4O4S2 — CID 159177446

About 18-(3-chlorophenyl)-21-oxa-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene;18-[3-[3-(6-phenyldibenzothiophen-4-yl)phenyl]phenyl]-21-oxa-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene;4,4,5,5-tetramethyl-2-[3-(6-phenyldibenzothiophen-4-yl)phenyl]-1,3,2-dioxaborolane

18-(3-chlorophenyl)-21-oxa-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene;18-[3-[3-(6-phenyldibenzothiophen-4-yl)phenyl]phenyl]-21-oxa-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene;4,4,5,5-tetramethyl-2-[3-(6-phenyldibenzothiophen-4-yl)phenyl]-1,3,2-dioxaborolane (PubChem CID 159177446) has the molecular formula C102H68BClN4O4S2 and a molecular weight of 1524.09 g/mol. Its IUPAC name is 18-(3-chlorophenyl)-21-oxa-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene;18-[3-[3-(6-phenyldibenzothiophen-4-yl)phenyl]phenyl]-21-oxa-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene;4,4,5,5-tetramethyl-2-[3-(6-phenyldibenzothiophen-4-yl)phenyl]-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 18-(3-chlorophenyl)-21-oxa-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene;18-[3-[3-(6-phenyldibenzothiophen-4-yl)phenyl]phenyl]-21-oxa-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene;4,4,5,5-tetramethyl-2-[3-(6-phenyldibenzothiophen-4-yl)phenyl]-1,3,2-dioxaborolane
• PubChem CID: 159177446
• Molecular Formula: C102H68BClN4O4S2
• Molecular Weight: 1524.09 g/mol
• Exact Mass: 1522.45
• IUPAC Name: 18-(3-chlorophenyl)-21-oxa-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene;18-[3-[3-(6-phenyldibenzothiophen-4-yl)phenyl]phenyl]-21-oxa-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene;4,4,5,5-tetramethyl-2-[3-(6-phenyldibenzothiophen-4-yl)phenyl]-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(c2cccc(-c3cccc4c3sc3c(-c5ccccc5)cccc34)c2)OC1(C)C.Clc1cccc(-c2cnc3c(n2)oc2c4ccccc4c4ccccc4c32)c1.c1ccc(-c2cccc3c2sc2c(-c4cccc(-c5cccc(-c6cnc7c(n6)oc6c8ccccc8c8ccccc8c76)c5)c4)cccc23)cc1
• InChI: InChI=1S/C48H28N2OS.C30H27BO2S.C24H13ClN2O/c1-2-12-29(13-3-1)34-22-10-24-40-41-25-11-23-35(47(41)52-46(34)40)32-16-8-14-30(26-32)31-15-9-17-33(27-31)42-28-49-44-43-38-20-6-4-18-36(38)37-19-5-7-21-39(37)45(43)51-48(44)50-42;1-29(2)30(3,4)33-31(32-29)22-14-8-13-21(19-22)24-16-10-18-26-25-17-9-15-23(27(25)34-28(24)26)20-11-6-5-7-12-20;25-15-7-5-6-14(12-15)20-13-26-22-21-18-10-3-1-8-16(18)17-9-2-4-11-19(17)23(21)28-24(22)27-20/h1-28H;5-19H,1-4H3;1-13H
• InChIKey: KMLOKRAUUKWKKG-UHFFFAOYSA-N
• XLogP: 28.41
• TPSA: 96.30 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1524.09
LogP ≤ 5	28.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 18-(3-chlorophenyl)-21-oxa-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene;18-[3-[3-(6-phenyldibenzothiophen-4-yl)phenyl]phenyl]-21-oxa-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene;4,4,5,5-tetramethyl-2-[3-(6-phenyldibenzothiophen-4-yl)phenyl]-1,3,2-dioxaborolane?

The IUPAC name of 18-(3-chlorophenyl)-21-oxa-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene;18-[3-[3-(6-phenyldibenzothiophen-4-yl)phenyl]phenyl]-21-oxa-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene;4,4,5,5-tetramethyl-2-[3-(6-phenyldibenzothiophen-4-yl)phenyl]-1,3,2-dioxaborolane (CID 159177446) is 18-(3-chlorophenyl)-21-oxa-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene;18-[3-[3-(6-phenyldibenzothiophen-4-yl)phenyl]phenyl]-21-oxa-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene;4,4,5,5-tetramethyl-2-[3-(6-phenyldibenzothiophen-4-yl)phenyl]-1,3,2-dioxaborolane.

What is the SMILES notation for 18-(3-chlorophenyl)-21-oxa-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene;18-[3-[3-(6-phenyldibenzothiophen-4-yl)phenyl]phenyl]-21-oxa-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene;4,4,5,5-tetramethyl-2-[3-(6-phenyldibenzothiophen-4-yl)phenyl]-1,3,2-dioxaborolane?

The canonical SMILES for 18-(3-chlorophenyl)-21-oxa-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene;18-[3-[3-(6-phenyldibenzothiophen-4-yl)phenyl]phenyl]-21-oxa-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene;4,4,5,5-tetramethyl-2-[3-(6-phenyldibenzothiophen-4-yl)phenyl]-1,3,2-dioxaborolane is CC1(C)OB(c2cccc(-c3cccc4c3sc3c(-c5ccccc5)cccc34)c2)OC1(C)C.Clc1cccc(-c2cnc3c(n2)oc2c4ccccc4c4ccccc4c32)c1.c1ccc(-c2cccc3c2sc2c(-c4cccc(-c5cccc(-c6cnc7c(n6)oc6c8ccccc8c8ccccc8c76)c5)c4)cccc23)cc1.

What is the InChIKey of 18-(3-chlorophenyl)-21-oxa-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene;18-[3-[3-(6-phenyldibenzothiophen-4-yl)phenyl]phenyl]-21-oxa-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene;4,4,5,5-tetramethyl-2-[3-(6-phenyldibenzothiophen-4-yl)phenyl]-1,3,2-dioxaborolane?

The InChIKey is KMLOKRAUUKWKKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28N2OS.C30H27BO2S.C24H13ClN2O/c1-2-12-29(13-3-1)34-22-10-24-40-41-25-11-23-35(47(41)52-46(34)40)32-16-8-14-30(26-32)31-15-9-17-33(27-31)42-28-49-44-43-38-20-6-4-18-36(38)37-19-5-7-21-39(37)45(43)51-48(44)50-42;1-29(2)30(3,4)33-31(32-29)22-14-8-13-21(19-22)24-16-10-18-26-25-17-9-15-23(27(25)34-28(24)26)20-11-6-5-7-12-20;25-15-7-5-6-14(12-15)20-13-26-22-21-18-10-3-1-8-16(18)17-9-2-4-11-19(17)23(21)28-24(22)27-20/h1-28H;5-19H,1-4H3;1-13H.

What are the key properties of 18-(3-chlorophenyl)-21-oxa-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene;18-[3-[3-(6-phenyldibenzothiophen-4-yl)phenyl]phenyl]-21-oxa-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene;4,4,5,5-tetramethyl-2-[3-(6-phenyldibenzothiophen-4-yl)phenyl]-1,3,2-dioxaborolane?

18-(3-chlorophenyl)-21-oxa-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene;18-[3-[3-(6-phenyldibenzothiophen-4-yl)phenyl]phenyl]-21-oxa-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene;4,4,5,5-tetramethyl-2-[3-(6-phenyldibenzothiophen-4-yl)phenyl]-1,3,2-dioxaborolane has a molecular weight of 1524.09 g/mol, XLogP of 28.41, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 18-(3-chlorophenyl)-21-oxa-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene;18-[3-[3-(6-phenyldibenzothiophen-4-yl)phenyl]phenyl]-21-oxa-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene;4,4,5,5-tetramethyl-2-[3-(6-phenyldibenzothiophen-4-yl)phenyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 159177446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).