12,22-diphenyl-9,19,29-trithia-12,22-diboraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13,15,17,20,23,25,27-dodecaene;3,10,15,22-tetraphenyl-10,15-diaza-3,22-diborapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2(11),4,6,8,12,16,18,20-nonaene;9,19,22-triphenyl-12,29-dioxa-9-aza-19,22-diboraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13,15,17,20,23,25,27-dodecaene;bis(9,19,29-triphenyl-12,22-dioxa-9,29-diaza-19-boraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1(21),2(10),3,5,7,11(20),13,15,17,23,25,27-dodecaene)

C204H133B8N7O6S3 — CID 167540128

About 12,22-diphenyl-9,19,29-trithia-12,22-diboraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13,15,17,20,23,25,27-dodecaene;3,10,15,22-tetraphenyl-10,15-diaza-3,22-diborapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2(11),4,6,8,12,16,18,20-nonaene;9,19,22-triphenyl-12,29-dioxa-9-aza-19,22-diboraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13,15,17,20,23,25,27-dodecaene;bis(9,19,29-triphenyl-12,22-dioxa-9,29-diaza-19-boraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1(21),2(10),3,5,7,11(20),13,15,17,23,25,27-dodecaene)

12,22-diphenyl-9,19,29-trithia-12,22-diboraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13,15,17,20,23,25,27-dodecaene;3,10,15,22-tetraphenyl-10,15-diaza-3,22-diborapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2(11),4,6,8,12,16,18,20-nonaene;9,19,22-triphenyl-12,29-dioxa-9-aza-19,22-diboraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13,15,17,20,23,25,27-dodecaene;bis(9,19,29-triphenyl-12,22-dioxa-9,29-diaza-19-boraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1(21),2(10),3,5,7,11(20),13,15,17,23,25,27-dodecaene) (PubChem CID 167540128) has the molecular formula C204H133B8N7O6S3 and a molecular weight of 2961.05 g/mol. Its IUPAC name is 12,22-diphenyl-9,19,29-trithia-12,22-diboraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13,15,17,20,23,25,27-dodecaene;3,10,15,22-tetraphenyl-10,15-diaza-3,22-diborapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2(11),4,6,8,12,16,18,20-nonaene;9,19,22-triphenyl-12,29-dioxa-9-aza-19,22-diboraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13,15,17,20,23,25,27-dodecaene;bis(9,19,29-triphenyl-12,22-dioxa-9,29-diaza-19-boraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1(21),2(10),3,5,7,11(20),13,15,17,23,25,27-dodecaene).

Molecular Properties

• Compound Name: 12,22-diphenyl-9,19,29-trithia-12,22-diboraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13,15,17,20,23,25,27-dodecaene;3,10,15,22-tetraphenyl-10,15-diaza-3,22-diborapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2(11),4,6,8,12,16,18,20-nonaene;9,19,22-triphenyl-12,29-dioxa-9-aza-19,22-diboraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13,15,17,20,23,25,27-dodecaene;bis(9,19,29-triphenyl-12,22-dioxa-9,29-diaza-19-boraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1(21),2(10),3,5,7,11(20),13,15,17,23,25,27-dodecaene)
• PubChem CID: 167540128
• Molecular Formula: C204H133B8N7O6S3
• Molecular Weight: 2961.05 g/mol
• Exact Mass: 2960.02
• IUPAC Name: 12,22-diphenyl-9,19,29-trithia-12,22-diboraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13,15,17,20,23,25,27-dodecaene;3,10,15,22-tetraphenyl-10,15-diaza-3,22-diborapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2(11),4,6,8,12,16,18,20-nonaene;9,19,22-triphenyl-12,29-dioxa-9-aza-19,22-diboraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13,15,17,20,23,25,27-dodecaene;bis(9,19,29-triphenyl-12,22-dioxa-9,29-diaza-19-boraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1(21),2(10),3,5,7,11(20),13,15,17,23,25,27-dodecaene)
• SMILES: c1ccc(B2c3ccccc3N(c3ccccc3)c3ccc4c(c32)B(c2ccccc2)c2ccccc2N4c2ccccc2)cc1.c1ccc(B2c3ccccc3Oc3c2c2c(c4c3c3ccccc3n4-c3ccccc3)Oc3ccccc3B2c2ccccc2)cc1.c1ccc(B2c3ccccc3Oc3c2c2c(c4c5ccccc5n(-c5ccccc5)c34)N(c3ccccc3)c3ccccc3O2)cc1.c1ccc(B2c3ccccc3Oc3c2c2c(c4c5ccccc5n(-c5ccccc5)c34)N(c3ccccc3)c3ccccc3O2)cc1.c1ccc(B2c3ccccc3Sc3c2c2c(c4sc5ccccc5c34)B(c3ccccc3)c3ccccc3S2)cc1
• InChI: InChI=1S/C42H30B2N2.C42H27B2NO2.2C42H27BN2O2.C36H22B2S3/c1-5-17-31(18-6-1)43-35-25-13-15-27-37(35)45(33-21-9-3-10-22-33)39-29-30-40-42(41(39)43)44(32-19-7-2-8-20-32)36-26-14-16-28-38(36)46(40)34-23-11-4-12-24-34;1-4-16-28(17-5-1)43-32-23-11-14-26-35(32)46-41-37-31-22-10-13-25-34(31)45(30-20-8-3-9-21-30)40(37)42-39(38(41)43)44(29-18-6-2-7-19-29)33-24-12-15-27-36(33)47-42;2*1-4-16-28(17-5-1)43-32-23-11-14-26-35(32)46-41-38(43)42-40(45(30-20-8-3-9-21-30)34-25-13-15-27-36(34)47-42)37-31-22-10-12-24-33(31)44(39(37)41)29-18-6-2-7-19-29;1-3-13-23(14-4-1)37-26-18-8-11-21-29(26)40-35-31-25-17-7-10-20-28(25)39-34(31)32-36(33(35)37)41-30-22-12-9-19-27(30)38(32)24-15-5-2-6-16-24/h1-30H;3*1-27H;1-22H
• InChIKey: BBNAEOTTXFCMFV-UHFFFAOYSA-N
• XLogP: 36.29
• TPSA: 83.13 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 228
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2961.05
LogP ≤ 5	36.29
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 12,22-diphenyl-9,19,29-trithia-12,22-diboraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13,15,17,20,23,25,27-dodecaene;3,10,15,22-tetraphenyl-10,15-diaza-3,22-diborapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2(11),4,6,8,12,16,18,20-nonaene;9,19,22-triphenyl-12,29-dioxa-9-aza-19,22-diboraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13,15,17,20,23,25,27-dodecaene;bis(9,19,29-triphenyl-12,22-dioxa-9,29-diaza-19-boraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1(21),2(10),3,5,7,11(20),13,15,17,23,25,27-dodecaene)?

The IUPAC name of 12,22-diphenyl-9,19,29-trithia-12,22-diboraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13,15,17,20,23,25,27-dodecaene;3,10,15,22-tetraphenyl-10,15-diaza-3,22-diborapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2(11),4,6,8,12,16,18,20-nonaene;9,19,22-triphenyl-12,29-dioxa-9-aza-19,22-diboraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13,15,17,20,23,25,27-dodecaene;bis(9,19,29-triphenyl-12,22-dioxa-9,29-diaza-19-boraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1(21),2(10),3,5,7,11(20),13,15,17,23,25,27-dodecaene) (CID 167540128) is 12,22-diphenyl-9,19,29-trithia-12,22-diboraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13,15,17,20,23,25,27-dodecaene;3,10,15,22-tetraphenyl-10,15-diaza-3,22-diborapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2(11),4,6,8,12,16,18,20-nonaene;9,19,22-triphenyl-12,29-dioxa-9-aza-19,22-diboraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13,15,17,20,23,25,27-dodecaene;bis(9,19,29-triphenyl-12,22-dioxa-9,29-diaza-19-boraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1(21),2(10),3,5,7,11(20),13,15,17,23,25,27-dodecaene).

What is the SMILES notation for 12,22-diphenyl-9,19,29-trithia-12,22-diboraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13,15,17,20,23,25,27-dodecaene;3,10,15,22-tetraphenyl-10,15-diaza-3,22-diborapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2(11),4,6,8,12,16,18,20-nonaene;9,19,22-triphenyl-12,29-dioxa-9-aza-19,22-diboraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13,15,17,20,23,25,27-dodecaene;bis(9,19,29-triphenyl-12,22-dioxa-9,29-diaza-19-boraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1(21),2(10),3,5,7,11(20),13,15,17,23,25,27-dodecaene)?

The canonical SMILES for 12,22-diphenyl-9,19,29-trithia-12,22-diboraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13,15,17,20,23,25,27-dodecaene;3,10,15,22-tetraphenyl-10,15-diaza-3,22-diborapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2(11),4,6,8,12,16,18,20-nonaene;9,19,22-triphenyl-12,29-dioxa-9-aza-19,22-diboraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13,15,17,20,23,25,27-dodecaene;bis(9,19,29-triphenyl-12,22-dioxa-9,29-diaza-19-boraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1(21),2(10),3,5,7,11(20),13,15,17,23,25,27-dodecaene) is c1ccc(B2c3ccccc3N(c3ccccc3)c3ccc4c(c32)B(c2ccccc2)c2ccccc2N4c2ccccc2)cc1.c1ccc(B2c3ccccc3Oc3c2c2c(c4c3c3ccccc3n4-c3ccccc3)Oc3ccccc3B2c2ccccc2)cc1.c1ccc(B2c3ccccc3Oc3c2c2c(c4c5ccccc5n(-c5ccccc5)c34)N(c3ccccc3)c3ccccc3O2)cc1.c1ccc(B2c3ccccc3Oc3c2c2c(c4c5ccccc5n(-c5ccccc5)c34)N(c3ccccc3)c3ccccc3O2)cc1.c1ccc(B2c3ccccc3Sc3c2c2c(c4sc5ccccc5c34)B(c3ccccc3)c3ccccc3S2)cc1.

What is the InChIKey of 12,22-diphenyl-9,19,29-trithia-12,22-diboraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13,15,17,20,23,25,27-dodecaene;3,10,15,22-tetraphenyl-10,15-diaza-3,22-diborapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2(11),4,6,8,12,16,18,20-nonaene;9,19,22-triphenyl-12,29-dioxa-9-aza-19,22-diboraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13,15,17,20,23,25,27-dodecaene;bis(9,19,29-triphenyl-12,22-dioxa-9,29-diaza-19-boraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1(21),2(10),3,5,7,11(20),13,15,17,23,25,27-dodecaene)?

The InChIKey is BBNAEOTTXFCMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30B2N2.C42H27B2NO2.2C42H27BN2O2.C36H22B2S3/c1-5-17-31(18-6-1)43-35-25-13-15-27-37(35)45(33-21-9-3-10-22-33)39-29-30-40-42(41(39)43)44(32-19-7-2-8-20-32)36-26-14-16-28-38(36)46(40)34-23-11-4-12-24-34;1-4-16-28(17-5-1)43-32-23-11-14-26-35(32)46-41-37-31-22-10-13-25-34(31)45(30-20-8-3-9-21-30)40(37)42-39(38(41)43)44(29-18-6-2-7-19-29)33-24-12-15-27-36(33)47-42;2*1-4-16-28(17-5-1)43-32-23-11-14-26-35(32)46-41-38(43)42-40(45(30-20-8-3-9-21-30)34-25-13-15-27-36(34)47-42)37-31-22-10-12-24-33(31)44(39(37)41)29-18-6-2-7-19-29;1-3-13-23(14-4-1)37-26-18-8-11-21-29(26)40-35-31-25-17-7-10-20-28(25)39-34(31)32-36(33(35)37)41-30-22-12-9-19-27(30)38(32)24-15-5-2-6-16-24/h1-30H;3*1-27H;1-22H.

What are the key properties of 12,22-diphenyl-9,19,29-trithia-12,22-diboraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13,15,17,20,23,25,27-dodecaene;3,10,15,22-tetraphenyl-10,15-diaza-3,22-diborapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2(11),4,6,8,12,16,18,20-nonaene;9,19,22-triphenyl-12,29-dioxa-9-aza-19,22-diboraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13,15,17,20,23,25,27-dodecaene;bis(9,19,29-triphenyl-12,22-dioxa-9,29-diaza-19-boraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1(21),2(10),3,5,7,11(20),13,15,17,23,25,27-dodecaene)?

12,22-diphenyl-9,19,29-trithia-12,22-diboraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13,15,17,20,23,25,27-dodecaene;3,10,15,22-tetraphenyl-10,15-diaza-3,22-diborapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2(11),4,6,8,12,16,18,20-nonaene;9,19,22-triphenyl-12,29-dioxa-9-aza-19,22-diboraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13,15,17,20,23,25,27-dodecaene;bis(9,19,29-triphenyl-12,22-dioxa-9,29-diaza-19-boraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1(21),2(10),3,5,7,11(20),13,15,17,23,25,27-dodecaene) has a molecular weight of 2961.05 g/mol, XLogP of 36.29, 15 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 12,22-diphenyl-9,19,29-trithia-12,22-diboraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13,15,17,20,23,25,27-dodecaene;3,10,15,22-tetraphenyl-10,15-diaza-3,22-diborapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2(11),4,6,8,12,16,18,20-nonaene;9,19,22-triphenyl-12,29-dioxa-9-aza-19,22-diboraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13,15,17,20,23,25,27-dodecaene;bis(9,19,29-triphenyl-12,22-dioxa-9,29-diaza-19-boraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1(21),2(10),3,5,7,11(20),13,15,17,23,25,27-dodecaene) is sourced from PubChem (CID 167540128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).