4,18-ditert-butyl-11-(10-naphthalen-2-ylanthracen-9-yl)-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;4,18-ditert-butyl-11-[3-(10-phenylanthracen-9-yl)phenyl]-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;11-(10-naphthalen-2-ylanthracen-9-yl)-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-[3-(10-phenylanthracen-9-yl)phenyl]-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

C188H136B4S8 — CID 158006590

About 4,18-ditert-butyl-11-(10-naphthalen-2-ylanthracen-9-yl)-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;4,18-ditert-butyl-11-[3-(10-phenylanthracen-9-yl)phenyl]-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;11-(10-naphthalen-2-ylanthracen-9-yl)-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-[3-(10-phenylanthracen-9-yl)phenyl]-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

4,18-ditert-butyl-11-(10-naphthalen-2-ylanthracen-9-yl)-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;4,18-ditert-butyl-11-[3-(10-phenylanthracen-9-yl)phenyl]-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;11-(10-naphthalen-2-ylanthracen-9-yl)-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-[3-(10-phenylanthracen-9-yl)phenyl]-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (PubChem CID 158006590) has the molecular formula C188H136B4S8 and a molecular weight of 2694.94 g/mol. Its IUPAC name is 4,18-ditert-butyl-11-(10-naphthalen-2-ylanthracen-9-yl)-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;4,18-ditert-butyl-11-[3-(10-phenylanthracen-9-yl)phenyl]-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;11-(10-naphthalen-2-ylanthracen-9-yl)-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-[3-(10-phenylanthracen-9-yl)phenyl]-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene.

Molecular Properties

• Compound Name: 4,18-ditert-butyl-11-(10-naphthalen-2-ylanthracen-9-yl)-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;4,18-ditert-butyl-11-[3-(10-phenylanthracen-9-yl)phenyl]-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;11-(10-naphthalen-2-ylanthracen-9-yl)-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-[3-(10-phenylanthracen-9-yl)phenyl]-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
• PubChem CID: 158006590
• Molecular Formula: C188H136B4S8
• Molecular Weight: 2694.94 g/mol
• Exact Mass: 2692.88
• IUPAC Name: 4,18-ditert-butyl-11-(10-naphthalen-2-ylanthracen-9-yl)-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;4,18-ditert-butyl-11-[3-(10-phenylanthracen-9-yl)phenyl]-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;11-(10-naphthalen-2-ylanthracen-9-yl)-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-[3-(10-phenylanthracen-9-yl)phenyl]-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
• SMILES: CC(C)(C)c1ccc2c(c1)B1c3cc(C(C)(C)C)ccc3Sc3cc(-c4c5ccccc5c(-c5ccc6ccccc6c5)c5ccccc45)cc(c31)S2.CC(C)(C)c1ccc2c(c1)B1c3cc(C(C)(C)C)ccc3Sc3cc(-c4cccc(-c5c6ccccc6c(-c6ccccc6)c6ccccc56)c4)cc(c31)S2.c1ccc(-c2c3ccccc3c(-c3cccc(-c4cc5c6c(c4)Sc4ccccc4B6c4ccccc4S5)c3)c3ccccc23)cc1.c1ccc2c(c1)Sc1cc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4ccccc34)cc3c1B2c1ccccc1S3
• InChI: InChI=1S/C52H43BS2.C50H41BS2.C44H27BS2.C42H25BS2/c1-51(2,3)36-23-25-44-42(30-36)53-43-31-37(52(4,5)6)24-26-45(43)55-47-29-35(28-46(54-44)50(47)53)33-17-14-18-34(27-33)49-40-21-12-10-19-38(40)48(32-15-8-7-9-16-32)39-20-11-13-22-41(39)49;1-49(2,3)34-21-23-42-40(28-34)51-41-29-35(50(4,5)6)22-24-43(41)53-45-27-33(26-44(52-42)48(45)51)47-38-17-11-9-15-36(38)46(37-16-10-12-18-39(37)47)32-20-19-30-13-7-8-14-31(30)25-32;1-2-13-28(14-3-1)42-32-17-4-6-19-34(32)43(35-20-7-5-18-33(35)42)30-16-12-15-29(25-30)31-26-40-44-41(27-31)47-39-24-11-9-22-37(39)45(44)36-21-8-10-23-38(36)46-40;1-2-12-27-23-28(22-21-26(27)11-1)40-30-13-3-5-15-32(30)41(33-16-6-4-14-31(33)40)29-24-38-42-39(25-29)45-37-20-10-8-18-35(37)43(42)34-17-7-9-19-36(34)44-38/h7-31H,1-6H3;7-29H,1-6H3;1-27H;1-25H
• InChIKey: FEJCTRUBJANOHE-UHFFFAOYSA-N
• XLogP: 45.92
• TPSA: 0.00 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 200
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2694.94
LogP ≤ 5	45.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,18-ditert-butyl-11-(10-naphthalen-2-ylanthracen-9-yl)-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;4,18-ditert-butyl-11-[3-(10-phenylanthracen-9-yl)phenyl]-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;11-(10-naphthalen-2-ylanthracen-9-yl)-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-[3-(10-phenylanthracen-9-yl)phenyl]-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The IUPAC name of 4,18-ditert-butyl-11-(10-naphthalen-2-ylanthracen-9-yl)-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;4,18-ditert-butyl-11-[3-(10-phenylanthracen-9-yl)phenyl]-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;11-(10-naphthalen-2-ylanthracen-9-yl)-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-[3-(10-phenylanthracen-9-yl)phenyl]-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (CID 158006590) is 4,18-ditert-butyl-11-(10-naphthalen-2-ylanthracen-9-yl)-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;4,18-ditert-butyl-11-[3-(10-phenylanthracen-9-yl)phenyl]-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;11-(10-naphthalen-2-ylanthracen-9-yl)-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-[3-(10-phenylanthracen-9-yl)phenyl]-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene.

What is the SMILES notation for 4,18-ditert-butyl-11-(10-naphthalen-2-ylanthracen-9-yl)-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;4,18-ditert-butyl-11-[3-(10-phenylanthracen-9-yl)phenyl]-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;11-(10-naphthalen-2-ylanthracen-9-yl)-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-[3-(10-phenylanthracen-9-yl)phenyl]-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The canonical SMILES for 4,18-ditert-butyl-11-(10-naphthalen-2-ylanthracen-9-yl)-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;4,18-ditert-butyl-11-[3-(10-phenylanthracen-9-yl)phenyl]-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;11-(10-naphthalen-2-ylanthracen-9-yl)-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-[3-(10-phenylanthracen-9-yl)phenyl]-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is CC(C)(C)c1ccc2c(c1)B1c3cc(C(C)(C)C)ccc3Sc3cc(-c4c5ccccc5c(-c5ccc6ccccc6c5)c5ccccc45)cc(c31)S2.CC(C)(C)c1ccc2c(c1)B1c3cc(C(C)(C)C)ccc3Sc3cc(-c4cccc(-c5c6ccccc6c(-c6ccccc6)c6ccccc56)c4)cc(c31)S2.c1ccc(-c2c3ccccc3c(-c3cccc(-c4cc5c6c(c4)Sc4ccccc4B6c4ccccc4S5)c3)c3ccccc23)cc1.c1ccc2c(c1)Sc1cc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4ccccc34)cc3c1B2c1ccccc1S3.

What is the InChIKey of 4,18-ditert-butyl-11-(10-naphthalen-2-ylanthracen-9-yl)-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;4,18-ditert-butyl-11-[3-(10-phenylanthracen-9-yl)phenyl]-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;11-(10-naphthalen-2-ylanthracen-9-yl)-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-[3-(10-phenylanthracen-9-yl)phenyl]-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The InChIKey is FEJCTRUBJANOHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H43BS2.C50H41BS2.C44H27BS2.C42H25BS2/c1-51(2,3)36-23-25-44-42(30-36)53-43-31-37(52(4,5)6)24-26-45(43)55-47-29-35(28-46(54-44)50(47)53)33-17-14-18-34(27-33)49-40-21-12-10-19-38(40)48(32-15-8-7-9-16-32)39-20-11-13-22-41(39)49;1-49(2,3)34-21-23-42-40(28-34)51-41-29-35(50(4,5)6)22-24-43(41)53-45-27-33(26-44(52-42)48(45)51)47-38-17-11-9-15-36(38)46(37-16-10-12-18-39(37)47)32-20-19-30-13-7-8-14-31(30)25-32;1-2-13-28(14-3-1)42-32-17-4-6-19-34(32)43(35-20-7-5-18-33(35)42)30-16-12-15-29(25-30)31-26-40-44-41(27-31)47-39-24-11-9-22-37(39)45(44)36-21-8-10-23-38(36)46-40;1-2-12-27-23-28(22-21-26(27)11-1)40-30-13-3-5-15-32(30)41(33-16-6-4-14-31(33)40)29-24-38-42-39(25-29)45-37-20-10-8-18-35(37)43(42)34-17-7-9-19-36(34)44-38/h7-31H,1-6H3;7-29H,1-6H3;1-27H;1-25H.

What are the key properties of 4,18-ditert-butyl-11-(10-naphthalen-2-ylanthracen-9-yl)-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;4,18-ditert-butyl-11-[3-(10-phenylanthracen-9-yl)phenyl]-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;11-(10-naphthalen-2-ylanthracen-9-yl)-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-[3-(10-phenylanthracen-9-yl)phenyl]-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

4,18-ditert-butyl-11-(10-naphthalen-2-ylanthracen-9-yl)-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;4,18-ditert-butyl-11-[3-(10-phenylanthracen-9-yl)phenyl]-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;11-(10-naphthalen-2-ylanthracen-9-yl)-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-[3-(10-phenylanthracen-9-yl)phenyl]-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene has a molecular weight of 2694.94 g/mol, XLogP of 45.92, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4,18-ditert-butyl-11-(10-naphthalen-2-ylanthracen-9-yl)-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;4,18-ditert-butyl-11-[3-(10-phenylanthracen-9-yl)phenyl]-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;11-(10-naphthalen-2-ylanthracen-9-yl)-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-[3-(10-phenylanthracen-9-yl)phenyl]-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 158006590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).