4,18-bis[4-(1-benzofuran-2-yl)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;4,18-bis(2-phenyl-1-benzothiophen-5-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;4-N,4-N,18-N,18-N-tetraphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-4,18-diamine;5-N,5-N,17-N,17-N-tetraphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-5,17-diamine

C176H112B4N4O10S2 — CID 161293731

About 4,18-bis[4-(1-benzofuran-2-yl)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;4,18-bis(2-phenyl-1-benzothiophen-5-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;4-N,4-N,18-N,18-N-tetraphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-4,18-diamine;5-N,5-N,17-N,17-N-tetraphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-5,17-diamine

4,18-bis[4-(1-benzofuran-2-yl)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;4,18-bis(2-phenyl-1-benzothiophen-5-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;4-N,4-N,18-N,18-N-tetraphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-4,18-diamine;5-N,5-N,17-N,17-N-tetraphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-5,17-diamine (PubChem CID 161293731) has the molecular formula C176H112B4N4O10S2 and a molecular weight of 2550.23 g/mol. Its IUPAC name is 4,18-bis[4-(1-benzofuran-2-yl)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;4,18-bis(2-phenyl-1-benzothiophen-5-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;4-N,4-N,18-N,18-N-tetraphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-4,18-diamine;5-N,5-N,17-N,17-N-tetraphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-5,17-diamine.

Molecular Properties

• Compound Name: 4,18-bis[4-(1-benzofuran-2-yl)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;4,18-bis(2-phenyl-1-benzothiophen-5-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;4-N,4-N,18-N,18-N-tetraphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-4,18-diamine;5-N,5-N,17-N,17-N-tetraphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-5,17-diamine
• PubChem CID: 161293731
• Molecular Formula: C176H112B4N4O10S2
• Molecular Weight: 2550.23 g/mol
• Exact Mass: 2548.82
• IUPAC Name: 4,18-bis[4-(1-benzofuran-2-yl)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;4,18-bis(2-phenyl-1-benzothiophen-5-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;4-N,4-N,18-N,18-N-tetraphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-4,18-diamine;5-N,5-N,17-N,17-N-tetraphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-5,17-diamine
• SMILES: c1cc2c3c(c1)Oc1ccc(-c4ccc(-c5cc6ccccc6o5)cc4)cc1B3c1cc(-c3ccc(-c4cc5ccccc5o4)cc3)ccc1O2.c1ccc(-c2cc3cc(-c4ccc5c(c4)B4c6cc(-c7ccc8sc(-c9ccccc9)cc8c7)ccc6Oc6cccc(c64)O5)ccc3s2)cc1.c1ccc(N(c2ccccc2)c2ccc3c(c2)B2c4cc(N(c5ccccc5)c5ccccc5)ccc4Oc4cccc(c42)O3)cc1.c1ccc(N(c2ccccc2)c2ccc3c(c2)Oc2cccc4c2B3c2ccc(N(c3ccccc3)c3ccccc3)cc2O4)cc1
• InChI: InChI=1S/C46H27BO4.C46H27BO2S2.2C42H29BN2O2/c1-3-8-38-34(6-1)26-44(48-38)30-16-12-28(13-17-30)32-20-22-40-36(24-32)47-37-25-33(21-23-41(37)51-43-11-5-10-42(50-40)46(43)47)29-14-18-31(19-15-29)45-27-35-7-2-4-9-39(35)49-45;1-3-8-28(9-4-1)44-26-34-22-30(16-20-42(34)50-44)32-14-18-38-36(24-32)47-37-25-33(15-19-39(37)49-41-13-7-12-40(48-38)46(41)47)31-17-21-43-35(23-31)27-45(51-43)29-10-5-2-6-11-29;1-5-14-30(15-6-1)44(31-16-7-2-8-17-31)34-24-26-38-36(28-34)43-37-29-35(25-27-39(37)47-41-23-13-22-40(46-38)42(41)43)45(32-18-9-3-10-19-32)33-20-11-4-12-21-33;1-5-14-30(15-6-1)44(31-16-7-2-8-17-31)34-24-26-36-40(28-34)46-38-22-13-23-39-42(38)43(36)37-27-25-35(29-41(37)47-39)45(32-18-9-3-10-19-32)33-20-11-4-12-21-33/h2*1-27H;2*1-29H
• InChIKey: VGRUPTMMPNEMBD-UHFFFAOYSA-N
• XLogP: 40.79
• TPSA: 113.08 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 196
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2550.23
LogP ≤ 5	40.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,18-bis[4-(1-benzofuran-2-yl)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;4,18-bis(2-phenyl-1-benzothiophen-5-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;4-N,4-N,18-N,18-N-tetraphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-4,18-diamine;5-N,5-N,17-N,17-N-tetraphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-5,17-diamine?

The IUPAC name of 4,18-bis[4-(1-benzofuran-2-yl)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;4,18-bis(2-phenyl-1-benzothiophen-5-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;4-N,4-N,18-N,18-N-tetraphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-4,18-diamine;5-N,5-N,17-N,17-N-tetraphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-5,17-diamine (CID 161293731) is 4,18-bis[4-(1-benzofuran-2-yl)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;4,18-bis(2-phenyl-1-benzothiophen-5-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;4-N,4-N,18-N,18-N-tetraphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-4,18-diamine;5-N,5-N,17-N,17-N-tetraphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-5,17-diamine.

What is the SMILES notation for 4,18-bis[4-(1-benzofuran-2-yl)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;4,18-bis(2-phenyl-1-benzothiophen-5-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;4-N,4-N,18-N,18-N-tetraphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-4,18-diamine;5-N,5-N,17-N,17-N-tetraphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-5,17-diamine?

The canonical SMILES for 4,18-bis[4-(1-benzofuran-2-yl)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;4,18-bis(2-phenyl-1-benzothiophen-5-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;4-N,4-N,18-N,18-N-tetraphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-4,18-diamine;5-N,5-N,17-N,17-N-tetraphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-5,17-diamine is c1cc2c3c(c1)Oc1ccc(-c4ccc(-c5cc6ccccc6o5)cc4)cc1B3c1cc(-c3ccc(-c4cc5ccccc5o4)cc3)ccc1O2.c1ccc(-c2cc3cc(-c4ccc5c(c4)B4c6cc(-c7ccc8sc(-c9ccccc9)cc8c7)ccc6Oc6cccc(c64)O5)ccc3s2)cc1.c1ccc(N(c2ccccc2)c2ccc3c(c2)B2c4cc(N(c5ccccc5)c5ccccc5)ccc4Oc4cccc(c42)O3)cc1.c1ccc(N(c2ccccc2)c2ccc3c(c2)Oc2cccc4c2B3c2ccc(N(c3ccccc3)c3ccccc3)cc2O4)cc1.

What is the InChIKey of 4,18-bis[4-(1-benzofuran-2-yl)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;4,18-bis(2-phenyl-1-benzothiophen-5-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;4-N,4-N,18-N,18-N-tetraphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-4,18-diamine;5-N,5-N,17-N,17-N-tetraphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-5,17-diamine?

The InChIKey is VGRUPTMMPNEMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H27BO4.C46H27BO2S2.2C42H29BN2O2/c1-3-8-38-34(6-1)26-44(48-38)30-16-12-28(13-17-30)32-20-22-40-36(24-32)47-37-25-33(21-23-41(37)51-43-11-5-10-42(50-40)46(43)47)29-14-18-31(19-15-29)45-27-35-7-2-4-9-39(35)49-45;1-3-8-28(9-4-1)44-26-34-22-30(16-20-42(34)50-44)32-14-18-38-36(24-32)47-37-25-33(15-19-39(37)49-41-13-7-12-40(48-38)46(41)47)31-17-21-43-35(23-31)27-45(51-43)29-10-5-2-6-11-29;1-5-14-30(15-6-1)44(31-16-7-2-8-17-31)34-24-26-38-36(28-34)43-37-29-35(25-27-39(37)47-41-23-13-22-40(46-38)42(41)43)45(32-18-9-3-10-19-32)33-20-11-4-12-21-33;1-5-14-30(15-6-1)44(31-16-7-2-8-17-31)34-24-26-36-40(28-34)46-38-22-13-23-39-42(38)43(36)37-27-25-35(29-41(37)47-39)45(32-18-9-3-10-19-32)33-20-11-4-12-21-33/h2*1-27H;2*1-29H.

What are the key properties of 4,18-bis[4-(1-benzofuran-2-yl)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;4,18-bis(2-phenyl-1-benzothiophen-5-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;4-N,4-N,18-N,18-N-tetraphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-4,18-diamine;5-N,5-N,17-N,17-N-tetraphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-5,17-diamine?

4,18-bis[4-(1-benzofuran-2-yl)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;4,18-bis(2-phenyl-1-benzothiophen-5-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;4-N,4-N,18-N,18-N-tetraphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-4,18-diamine;5-N,5-N,17-N,17-N-tetraphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-5,17-diamine has a molecular weight of 2550.23 g/mol, XLogP of 40.79, 20 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4,18-bis[4-(1-benzofuran-2-yl)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;4,18-bis(2-phenyl-1-benzothiophen-5-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;4-N,4-N,18-N,18-N-tetraphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-4,18-diamine;5-N,5-N,17-N,17-N-tetraphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-5,17-diamine is sourced from PubChem (CID 161293731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).