9,9-dimethyl-22-phenyl-11,22-diaza-1-boraoctacyclo[16.10.2.02,10.03,8.011,30.012,17.021,29.023,28]triaconta-2(10),3,5,7,12,14,16,18(30),19,21(29),23,25,27-tridecaene;9,22-diphenyl-5,7,9,11,22-pentaza-1-boraoctacyclo[16.10.2.02,10.03,8.011,30.012,17.021,29.023,28]triaconta-2(10),3,5,7,12,14,16,18(30),19,21(29),23,25,27-tridecaene;22-phenyl-9-oxa-6,11,22-triaza-1-boraoctacyclo[16.10.2.02,10.03,8.011,30.012,17.021,29.023,28]triaconta-2(10),3(8),4,6,12,14,16,18(30),19,21(29),23,25,27-tridecaene;22-phenyl-9-thia-11,22-diaza-1-boraoctacyclo[16.10.2.02,10.03,8.011,30.012,17.021,29.023,28]triaconta-2(10),3,5,7,12,14,16,18(30),19,21(29),23,25,27-tridecaene

C134H84B4N12OS — CID 161047907

About 9,9-dimethyl-22-phenyl-11,22-diaza-1-boraoctacyclo[16.10.2.02,10.03,8.011,30.012,17.021,29.023,28]triaconta-2(10),3,5,7,12,14,16,18(30),19,21(29),23,25,27-tridecaene;9,22-diphenyl-5,7,9,11,22-pentaza-1-boraoctacyclo[16.10.2.02,10.03,8.011,30.012,17.021,29.023,28]triaconta-2(10),3,5,7,12,14,16,18(30),19,21(29),23,25,27-tridecaene;22-phenyl-9-oxa-6,11,22-triaza-1-boraoctacyclo[16.10.2.02,10.03,8.011,30.012,17.021,29.023,28]triaconta-2(10),3(8),4,6,12,14,16,18(30),19,21(29),23,25,27-tridecaene;22-phenyl-9-thia-11,22-diaza-1-boraoctacyclo[16.10.2.02,10.03,8.011,30.012,17.021,29.023,28]triaconta-2(10),3,5,7,12,14,16,18(30),19,21(29),23,25,27-tridecaene

9,9-dimethyl-22-phenyl-11,22-diaza-1-boraoctacyclo[16.10.2.02,10.03,8.011,30.012,17.021,29.023,28]triaconta-2(10),3,5,7,12,14,16,18(30),19,21(29),23,25,27-tridecaene;9,22-diphenyl-5,7,9,11,22-pentaza-1-boraoctacyclo[16.10.2.02,10.03,8.011,30.012,17.021,29.023,28]triaconta-2(10),3,5,7,12,14,16,18(30),19,21(29),23,25,27-tridecaene;22-phenyl-9-oxa-6,11,22-triaza-1-boraoctacyclo[16.10.2.02,10.03,8.011,30.012,17.021,29.023,28]triaconta-2(10),3(8),4,6,12,14,16,18(30),19,21(29),23,25,27-tridecaene;22-phenyl-9-thia-11,22-diaza-1-boraoctacyclo[16.10.2.02,10.03,8.011,30.012,17.021,29.023,28]triaconta-2(10),3,5,7,12,14,16,18(30),19,21(29),23,25,27-tridecaene (PubChem CID 161047907) has the molecular formula C134H84B4N12OS and a molecular weight of 1953.54 g/mol. Its IUPAC name is 9,9-dimethyl-22-phenyl-11,22-diaza-1-boraoctacyclo[16.10.2.02,10.03,8.011,30.012,17.021,29.023,28]triaconta-2(10),3,5,7,12,14,16,18(30),19,21(29),23,25,27-tridecaene;9,22-diphenyl-5,7,9,11,22-pentaza-1-boraoctacyclo[16.10.2.02,10.03,8.011,30.012,17.021,29.023,28]triaconta-2(10),3,5,7,12,14,16,18(30),19,21(29),23,25,27-tridecaene;22-phenyl-9-oxa-6,11,22-triaza-1-boraoctacyclo[16.10.2.02,10.03,8.011,30.012,17.021,29.023,28]triaconta-2(10),3(8),4,6,12,14,16,18(30),19,21(29),23,25,27-tridecaene;22-phenyl-9-thia-11,22-diaza-1-boraoctacyclo[16.10.2.02,10.03,8.011,30.012,17.021,29.023,28]triaconta-2(10),3,5,7,12,14,16,18(30),19,21(29),23,25,27-tridecaene.

Molecular Properties

• Compound Name: 9,9-dimethyl-22-phenyl-11,22-diaza-1-boraoctacyclo[16.10.2.02,10.03,8.011,30.012,17.021,29.023,28]triaconta-2(10),3,5,7,12,14,16,18(30),19,21(29),23,25,27-tridecaene;9,22-diphenyl-5,7,9,11,22-pentaza-1-boraoctacyclo[16.10.2.02,10.03,8.011,30.012,17.021,29.023,28]triaconta-2(10),3,5,7,12,14,16,18(30),19,21(29),23,25,27-tridecaene;22-phenyl-9-oxa-6,11,22-triaza-1-boraoctacyclo[16.10.2.02,10.03,8.011,30.012,17.021,29.023,28]triaconta-2(10),3(8),4,6,12,14,16,18(30),19,21(29),23,25,27-tridecaene;22-phenyl-9-thia-11,22-diaza-1-boraoctacyclo[16.10.2.02,10.03,8.011,30.012,17.021,29.023,28]triaconta-2(10),3,5,7,12,14,16,18(30),19,21(29),23,25,27-tridecaene
• PubChem CID: 161047907
• Molecular Formula: C134H84B4N12OS
• Molecular Weight: 1953.54 g/mol
• Exact Mass: 1952.70
• IUPAC Name: 9,9-dimethyl-22-phenyl-11,22-diaza-1-boraoctacyclo[16.10.2.02,10.03,8.011,30.012,17.021,29.023,28]triaconta-2(10),3,5,7,12,14,16,18(30),19,21(29),23,25,27-tridecaene;9,22-diphenyl-5,7,9,11,22-pentaza-1-boraoctacyclo[16.10.2.02,10.03,8.011,30.012,17.021,29.023,28]triaconta-2(10),3,5,7,12,14,16,18(30),19,21(29),23,25,27-tridecaene;22-phenyl-9-oxa-6,11,22-triaza-1-boraoctacyclo[16.10.2.02,10.03,8.011,30.012,17.021,29.023,28]triaconta-2(10),3(8),4,6,12,14,16,18(30),19,21(29),23,25,27-tridecaene;22-phenyl-9-thia-11,22-diaza-1-boraoctacyclo[16.10.2.02,10.03,8.011,30.012,17.021,29.023,28]triaconta-2(10),3,5,7,12,14,16,18(30),19,21(29),23,25,27-tridecaene
• SMILES: CC1(C)C2=C(B3c4ccccc4N(c4ccccc4)c4ccc5c6ccccc6n2c5c43)c2ccccc21.c1ccc(N2c3ccccc3B3c4c(n(-c5ccccc5)c5ncncc45)-n4c5ccccc5c5ccc2c3c54)cc1.c1ccc(N2c3ccccc3B3c4c(oc5cnccc45)-n4c5ccccc5c5ccc2c3c54)cc1.c1ccc(N2c3ccccc3B3c4c(sc5ccccc45)-n4c5ccccc5c5ccc2c3c54)cc1
• InChI: InChI=1S/C36H22BN5.C35H25BN2.C32H19BN2S.C31H18BN3O/c1-3-11-23(12-4-1)40-30-18-10-8-16-28(30)37-32-27-21-38-22-39-35(27)41(24-13-5-2-6-14-24)36(32)42-29-17-9-7-15-25(29)26-19-20-31(40)33(37)34(26)42;1-35(2)26-16-8-6-15-25(26)31-34(35)38-28-18-10-7-14-23(28)24-20-21-30-32(33(24)38)36(31)27-17-9-11-19-29(27)37(30)22-12-4-3-5-13-22;1-2-10-20(11-3-1)34-26-16-8-6-14-24(26)33-29-23-13-5-9-17-28(23)36-32(29)35-25-15-7-4-12-21(25)22-18-19-27(34)30(33)31(22)35;1-2-8-19(9-3-1)34-25-13-7-5-11-23(25)32-28-22-16-17-33-18-27(22)36-31(28)35-24-12-6-4-10-20(24)21-14-15-26(34)29(32)30(21)35/h1-22H;3-21H,1-2H3;1-19H;1-18H
• InChIKey: UBSYNQLNYXRFOG-UHFFFAOYSA-N
• XLogP: 25.68
• TPSA: 89.42 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 5
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1953.54
LogP ≤ 5	25.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-22-phenyl-11,22-diaza-1-boraoctacyclo[16.10.2.02,10.03,8.011,30.012,17.021,29.023,28]triaconta-2(10),3,5,7,12,14,16,18(30),19,21(29),23,25,27-tridecaene;9,22-diphenyl-5,7,9,11,22-pentaza-1-boraoctacyclo[16.10.2.02,10.03,8.011,30.012,17.021,29.023,28]triaconta-2(10),3,5,7,12,14,16,18(30),19,21(29),23,25,27-tridecaene;22-phenyl-9-oxa-6,11,22-triaza-1-boraoctacyclo[16.10.2.02,10.03,8.011,30.012,17.021,29.023,28]triaconta-2(10),3(8),4,6,12,14,16,18(30),19,21(29),23,25,27-tridecaene;22-phenyl-9-thia-11,22-diaza-1-boraoctacyclo[16.10.2.02,10.03,8.011,30.012,17.021,29.023,28]triaconta-2(10),3,5,7,12,14,16,18(30),19,21(29),23,25,27-tridecaene?

The IUPAC name of 9,9-dimethyl-22-phenyl-11,22-diaza-1-boraoctacyclo[16.10.2.02,10.03,8.011,30.012,17.021,29.023,28]triaconta-2(10),3,5,7,12,14,16,18(30),19,21(29),23,25,27-tridecaene;9,22-diphenyl-5,7,9,11,22-pentaza-1-boraoctacyclo[16.10.2.02,10.03,8.011,30.012,17.021,29.023,28]triaconta-2(10),3,5,7,12,14,16,18(30),19,21(29),23,25,27-tridecaene;22-phenyl-9-oxa-6,11,22-triaza-1-boraoctacyclo[16.10.2.02,10.03,8.011,30.012,17.021,29.023,28]triaconta-2(10),3(8),4,6,12,14,16,18(30),19,21(29),23,25,27-tridecaene;22-phenyl-9-thia-11,22-diaza-1-boraoctacyclo[16.10.2.02,10.03,8.011,30.012,17.021,29.023,28]triaconta-2(10),3,5,7,12,14,16,18(30),19,21(29),23,25,27-tridecaene (CID 161047907) is 9,9-dimethyl-22-phenyl-11,22-diaza-1-boraoctacyclo[16.10.2.02,10.03,8.011,30.012,17.021,29.023,28]triaconta-2(10),3,5,7,12,14,16,18(30),19,21(29),23,25,27-tridecaene;9,22-diphenyl-5,7,9,11,22-pentaza-1-boraoctacyclo[16.10.2.02,10.03,8.011,30.012,17.021,29.023,28]triaconta-2(10),3,5,7,12,14,16,18(30),19,21(29),23,25,27-tridecaene;22-phenyl-9-oxa-6,11,22-triaza-1-boraoctacyclo[16.10.2.02,10.03,8.011,30.012,17.021,29.023,28]triaconta-2(10),3(8),4,6,12,14,16,18(30),19,21(29),23,25,27-tridecaene;22-phenyl-9-thia-11,22-diaza-1-boraoctacyclo[16.10.2.02,10.03,8.011,30.012,17.021,29.023,28]triaconta-2(10),3,5,7,12,14,16,18(30),19,21(29),23,25,27-tridecaene.

What is the SMILES notation for 9,9-dimethyl-22-phenyl-11,22-diaza-1-boraoctacyclo[16.10.2.02,10.03,8.011,30.012,17.021,29.023,28]triaconta-2(10),3,5,7,12,14,16,18(30),19,21(29),23,25,27-tridecaene;9,22-diphenyl-5,7,9,11,22-pentaza-1-boraoctacyclo[16.10.2.02,10.03,8.011,30.012,17.021,29.023,28]triaconta-2(10),3,5,7,12,14,16,18(30),19,21(29),23,25,27-tridecaene;22-phenyl-9-oxa-6,11,22-triaza-1-boraoctacyclo[16.10.2.02,10.03,8.011,30.012,17.021,29.023,28]triaconta-2(10),3(8),4,6,12,14,16,18(30),19,21(29),23,25,27-tridecaene;22-phenyl-9-thia-11,22-diaza-1-boraoctacyclo[16.10.2.02,10.03,8.011,30.012,17.021,29.023,28]triaconta-2(10),3,5,7,12,14,16,18(30),19,21(29),23,25,27-tridecaene?

The canonical SMILES for 9,9-dimethyl-22-phenyl-11,22-diaza-1-boraoctacyclo[16.10.2.02,10.03,8.011,30.012,17.021,29.023,28]triaconta-2(10),3,5,7,12,14,16,18(30),19,21(29),23,25,27-tridecaene;9,22-diphenyl-5,7,9,11,22-pentaza-1-boraoctacyclo[16.10.2.02,10.03,8.011,30.012,17.021,29.023,28]triaconta-2(10),3,5,7,12,14,16,18(30),19,21(29),23,25,27-tridecaene;22-phenyl-9-oxa-6,11,22-triaza-1-boraoctacyclo[16.10.2.02,10.03,8.011,30.012,17.021,29.023,28]triaconta-2(10),3(8),4,6,12,14,16,18(30),19,21(29),23,25,27-tridecaene;22-phenyl-9-thia-11,22-diaza-1-boraoctacyclo[16.10.2.02,10.03,8.011,30.012,17.021,29.023,28]triaconta-2(10),3,5,7,12,14,16,18(30),19,21(29),23,25,27-tridecaene is CC1(C)C2=C(B3c4ccccc4N(c4ccccc4)c4ccc5c6ccccc6n2c5c43)c2ccccc21.c1ccc(N2c3ccccc3B3c4c(n(-c5ccccc5)c5ncncc45)-n4c5ccccc5c5ccc2c3c54)cc1.c1ccc(N2c3ccccc3B3c4c(oc5cnccc45)-n4c5ccccc5c5ccc2c3c54)cc1.c1ccc(N2c3ccccc3B3c4c(sc5ccccc45)-n4c5ccccc5c5ccc2c3c54)cc1.

What is the InChIKey of 9,9-dimethyl-22-phenyl-11,22-diaza-1-boraoctacyclo[16.10.2.02,10.03,8.011,30.012,17.021,29.023,28]triaconta-2(10),3,5,7,12,14,16,18(30),19,21(29),23,25,27-tridecaene;9,22-diphenyl-5,7,9,11,22-pentaza-1-boraoctacyclo[16.10.2.02,10.03,8.011,30.012,17.021,29.023,28]triaconta-2(10),3,5,7,12,14,16,18(30),19,21(29),23,25,27-tridecaene;22-phenyl-9-oxa-6,11,22-triaza-1-boraoctacyclo[16.10.2.02,10.03,8.011,30.012,17.021,29.023,28]triaconta-2(10),3(8),4,6,12,14,16,18(30),19,21(29),23,25,27-tridecaene;22-phenyl-9-thia-11,22-diaza-1-boraoctacyclo[16.10.2.02,10.03,8.011,30.012,17.021,29.023,28]triaconta-2(10),3,5,7,12,14,16,18(30),19,21(29),23,25,27-tridecaene?

The InChIKey is UBSYNQLNYXRFOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22BN5.C35H25BN2.C32H19BN2S.C31H18BN3O/c1-3-11-23(12-4-1)40-30-18-10-8-16-28(30)37-32-27-21-38-22-39-35(27)41(24-13-5-2-6-14-24)36(32)42-29-17-9-7-15-25(29)26-19-20-31(40)33(37)34(26)42;1-35(2)26-16-8-6-15-25(26)31-34(35)38-28-18-10-7-14-23(28)24-20-21-30-32(33(24)38)36(31)27-17-9-11-19-29(27)37(30)22-12-4-3-5-13-22;1-2-10-20(11-3-1)34-26-16-8-6-14-24(26)33-29-23-13-5-9-17-28(23)36-32(29)35-25-15-7-4-12-21(25)22-18-19-27(34)30(33)31(22)35;1-2-8-19(9-3-1)34-25-13-7-5-11-23(25)32-28-22-16-17-33-18-27(22)36-31(28)35-24-12-6-4-10-20(24)21-14-15-26(34)29(32)30(21)35/h1-22H;3-21H,1-2H3;1-19H;1-18H.

What are the key properties of 9,9-dimethyl-22-phenyl-11,22-diaza-1-boraoctacyclo[16.10.2.02,10.03,8.011,30.012,17.021,29.023,28]triaconta-2(10),3,5,7,12,14,16,18(30),19,21(29),23,25,27-tridecaene;9,22-diphenyl-5,7,9,11,22-pentaza-1-boraoctacyclo[16.10.2.02,10.03,8.011,30.012,17.021,29.023,28]triaconta-2(10),3,5,7,12,14,16,18(30),19,21(29),23,25,27-tridecaene;22-phenyl-9-oxa-6,11,22-triaza-1-boraoctacyclo[16.10.2.02,10.03,8.011,30.012,17.021,29.023,28]triaconta-2(10),3(8),4,6,12,14,16,18(30),19,21(29),23,25,27-tridecaene;22-phenyl-9-thia-11,22-diaza-1-boraoctacyclo[16.10.2.02,10.03,8.011,30.012,17.021,29.023,28]triaconta-2(10),3,5,7,12,14,16,18(30),19,21(29),23,25,27-tridecaene?

9,9-dimethyl-22-phenyl-11,22-diaza-1-boraoctacyclo[16.10.2.02,10.03,8.011,30.012,17.021,29.023,28]triaconta-2(10),3,5,7,12,14,16,18(30),19,21(29),23,25,27-tridecaene;9,22-diphenyl-5,7,9,11,22-pentaza-1-boraoctacyclo[16.10.2.02,10.03,8.011,30.012,17.021,29.023,28]triaconta-2(10),3,5,7,12,14,16,18(30),19,21(29),23,25,27-tridecaene;22-phenyl-9-oxa-6,11,22-triaza-1-boraoctacyclo[16.10.2.02,10.03,8.011,30.012,17.021,29.023,28]triaconta-2(10),3(8),4,6,12,14,16,18(30),19,21(29),23,25,27-tridecaene;22-phenyl-9-thia-11,22-diaza-1-boraoctacyclo[16.10.2.02,10.03,8.011,30.012,17.021,29.023,28]triaconta-2(10),3,5,7,12,14,16,18(30),19,21(29),23,25,27-tridecaene has a molecular weight of 1953.54 g/mol, XLogP of 25.68, 5 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 9,9-dimethyl-22-phenyl-11,22-diaza-1-boraoctacyclo[16.10.2.02,10.03,8.011,30.012,17.021,29.023,28]triaconta-2(10),3,5,7,12,14,16,18(30),19,21(29),23,25,27-tridecaene;9,22-diphenyl-5,7,9,11,22-pentaza-1-boraoctacyclo[16.10.2.02,10.03,8.011,30.012,17.021,29.023,28]triaconta-2(10),3,5,7,12,14,16,18(30),19,21(29),23,25,27-tridecaene;22-phenyl-9-oxa-6,11,22-triaza-1-boraoctacyclo[16.10.2.02,10.03,8.011,30.012,17.021,29.023,28]triaconta-2(10),3(8),4,6,12,14,16,18(30),19,21(29),23,25,27-tridecaene;22-phenyl-9-thia-11,22-diaza-1-boraoctacyclo[16.10.2.02,10.03,8.011,30.012,17.021,29.023,28]triaconta-2(10),3,5,7,12,14,16,18(30),19,21(29),23,25,27-tridecaene is sourced from PubChem (CID 161047907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).