21,21-dimethyl-15-phenyl-1,15-diaza-8-boraoctacyclo[14.12.2.02,7.08,30.09,14.019,29.020,28.022,27]triaconta-2,4,6,9,11,13,16(30),17,19(29),20(28),22,24,26-tridecaene;8-phenyl-8,15-diaza-1-borahexacyclo[10.9.2.02,7.09,22.015,23.016,21]tricosa-2,4,6,9(22),10,12(23),13,16,18,20-decaene;8,13,14-triphenyl-8,15-diaza-1-borahexacyclo[10.9.2.02,7.09,22.015,23.016,21]tricosa-2,4,6,9(22),10,12(23),13,16,18,20-decaene;N,N,22-triphenyl-4-oxa-15,22-diaza-1-boraoctacyclo[13.13.2.02,14.03,11.05,10.018,30.021,29.023,28]triaconta-2(14),3(11),5,7,9,12,16,18(30),19,21(29),23(28),24,26-tridecaen-25-amine

C143H95B4N9O — CID 163685455

About 21,21-dimethyl-15-phenyl-1,15-diaza-8-boraoctacyclo[14.12.2.02,7.08,30.09,14.019,29.020,28.022,27]triaconta-2,4,6,9,11,13,16(30),17,19(29),20(28),22,24,26-tridecaene;8-phenyl-8,15-diaza-1-borahexacyclo[10.9.2.02,7.09,22.015,23.016,21]tricosa-2,4,6,9(22),10,12(23),13,16,18,20-decaene;8,13,14-triphenyl-8,15-diaza-1-borahexacyclo[10.9.2.02,7.09,22.015,23.016,21]tricosa-2,4,6,9(22),10,12(23),13,16,18,20-decaene;N,N,22-triphenyl-4-oxa-15,22-diaza-1-boraoctacyclo[13.13.2.02,14.03,11.05,10.018,30.021,29.023,28]triaconta-2(14),3(11),5,7,9,12,16,18(30),19,21(29),23(28),24,26-tridecaen-25-amine

21,21-dimethyl-15-phenyl-1,15-diaza-8-boraoctacyclo[14.12.2.02,7.08,30.09,14.019,29.020,28.022,27]triaconta-2,4,6,9,11,13,16(30),17,19(29),20(28),22,24,26-tridecaene;8-phenyl-8,15-diaza-1-borahexacyclo[10.9.2.02,7.09,22.015,23.016,21]tricosa-2,4,6,9(22),10,12(23),13,16,18,20-decaene;8,13,14-triphenyl-8,15-diaza-1-borahexacyclo[10.9.2.02,7.09,22.015,23.016,21]tricosa-2,4,6,9(22),10,12(23),13,16,18,20-decaene;N,N,22-triphenyl-4-oxa-15,22-diaza-1-boraoctacyclo[13.13.2.02,14.03,11.05,10.018,30.021,29.023,28]triaconta-2(14),3(11),5,7,9,12,16,18(30),19,21(29),23(28),24,26-tridecaen-25-amine (PubChem CID 163685455) has the molecular formula C143H95B4N9O and a molecular weight of 1998.64 g/mol. Its IUPAC name is 21,21-dimethyl-15-phenyl-1,15-diaza-8-boraoctacyclo[14.12.2.02,7.08,30.09,14.019,29.020,28.022,27]triaconta-2,4,6,9,11,13,16(30),17,19(29),20(28),22,24,26-tridecaene;8-phenyl-8,15-diaza-1-borahexacyclo[10.9.2.02,7.09,22.015,23.016,21]tricosa-2,4,6,9(22),10,12(23),13,16,18,20-decaene;8,13,14-triphenyl-8,15-diaza-1-borahexacyclo[10.9.2.02,7.09,22.015,23.016,21]tricosa-2,4,6,9(22),10,12(23),13,16,18,20-decaene;N,N,22-triphenyl-4-oxa-15,22-diaza-1-boraoctacyclo[13.13.2.02,14.03,11.05,10.018,30.021,29.023,28]triaconta-2(14),3(11),5,7,9,12,16,18(30),19,21(29),23(28),24,26-tridecaen-25-amine.

Molecular Properties

• Compound Name: 21,21-dimethyl-15-phenyl-1,15-diaza-8-boraoctacyclo[14.12.2.02,7.08,30.09,14.019,29.020,28.022,27]triaconta-2,4,6,9,11,13,16(30),17,19(29),20(28),22,24,26-tridecaene;8-phenyl-8,15-diaza-1-borahexacyclo[10.9.2.02,7.09,22.015,23.016,21]tricosa-2,4,6,9(22),10,12(23),13,16,18,20-decaene;8,13,14-triphenyl-8,15-diaza-1-borahexacyclo[10.9.2.02,7.09,22.015,23.016,21]tricosa-2,4,6,9(22),10,12(23),13,16,18,20-decaene;N,N,22-triphenyl-4-oxa-15,22-diaza-1-boraoctacyclo[13.13.2.02,14.03,11.05,10.018,30.021,29.023,28]triaconta-2(14),3(11),5,7,9,12,16,18(30),19,21(29),23(28),24,26-tridecaen-25-amine
• PubChem CID: 163685455
• Molecular Formula: C143H95B4N9O
• Molecular Weight: 1998.64 g/mol
• Exact Mass: 1997.80
• IUPAC Name: 21,21-dimethyl-15-phenyl-1,15-diaza-8-boraoctacyclo[14.12.2.02,7.08,30.09,14.019,29.020,28.022,27]triaconta-2,4,6,9,11,13,16(30),17,19(29),20(28),22,24,26-tridecaene;8-phenyl-8,15-diaza-1-borahexacyclo[10.9.2.02,7.09,22.015,23.016,21]tricosa-2,4,6,9(22),10,12(23),13,16,18,20-decaene;8,13,14-triphenyl-8,15-diaza-1-borahexacyclo[10.9.2.02,7.09,22.015,23.016,21]tricosa-2,4,6,9(22),10,12(23),13,16,18,20-decaene;N,N,22-triphenyl-4-oxa-15,22-diaza-1-boraoctacyclo[13.13.2.02,14.03,11.05,10.018,30.021,29.023,28]triaconta-2(14),3(11),5,7,9,12,16,18(30),19,21(29),23(28),24,26-tridecaen-25-amine
• SMILES: CC1(C)c2ccccc2-c2c1c1ccc3c4c1n2-c1ccccc1B4c1ccccc1N3c1ccccc1.c1ccc(-c2c(-c3ccccc3)n3c4c5c(ccc24)N(c2ccccc2)c2ccccc2B5c2ccccc2-3)cc1.c1ccc(N(c2ccccc2)c2ccc3c(c2)N(c2ccccc2)c2ccc4ccn5c4c2B3c2c-5ccc3c2oc2ccccc23)cc1.c1ccc(N2c3ccccc3B3c4ccccc4-n4ccc5ccc2c3c54)cc1
• InChI: InChI=1S/C44H28BN3O.C38H25BN2.C35H25BN2.C26H17BN2/c1-4-12-30(13-5-1)47(31-14-6-2-7-15-31)33-21-23-36-39(28-33)48(32-16-8-3-9-17-32)38-24-20-29-26-27-46-37-25-22-35-34-18-10-11-19-40(34)49-44(35)42(37)45(36)41(38)43(29)46;1-4-14-26(15-5-1)35-29-24-25-34-36-38(29)41(37(35)27-16-6-2-7-17-27)33-23-13-11-21-31(33)39(36)30-20-10-12-22-32(30)40(34)28-18-8-3-9-19-28;1-35(2)25-15-7-6-14-23(25)33-31(35)24-20-21-30-32-34(24)38(33)29-19-11-9-17-27(29)36(32)26-16-8-10-18-28(26)37(30)22-12-4-3-5-13-22;1-2-8-19(9-3-1)29-23-13-7-5-11-21(23)27-20-10-4-6-12-22(20)28-17-16-18-14-15-24(29)25(27)26(18)28/h1-28H;1-25H;3-21H,1-2H3;1-17H
• InChIKey: JOMJFNIBEUONTJ-UHFFFAOYSA-N
• XLogP: 27.98
• TPSA: 49.06 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1998.64
LogP ≤ 5	27.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 21,21-dimethyl-15-phenyl-1,15-diaza-8-boraoctacyclo[14.12.2.02,7.08,30.09,14.019,29.020,28.022,27]triaconta-2,4,6,9,11,13,16(30),17,19(29),20(28),22,24,26-tridecaene;8-phenyl-8,15-diaza-1-borahexacyclo[10.9.2.02,7.09,22.015,23.016,21]tricosa-2,4,6,9(22),10,12(23),13,16,18,20-decaene;8,13,14-triphenyl-8,15-diaza-1-borahexacyclo[10.9.2.02,7.09,22.015,23.016,21]tricosa-2,4,6,9(22),10,12(23),13,16,18,20-decaene;N,N,22-triphenyl-4-oxa-15,22-diaza-1-boraoctacyclo[13.13.2.02,14.03,11.05,10.018,30.021,29.023,28]triaconta-2(14),3(11),5,7,9,12,16,18(30),19,21(29),23(28),24,26-tridecaen-25-amine?

The IUPAC name of 21,21-dimethyl-15-phenyl-1,15-diaza-8-boraoctacyclo[14.12.2.02,7.08,30.09,14.019,29.020,28.022,27]triaconta-2,4,6,9,11,13,16(30),17,19(29),20(28),22,24,26-tridecaene;8-phenyl-8,15-diaza-1-borahexacyclo[10.9.2.02,7.09,22.015,23.016,21]tricosa-2,4,6,9(22),10,12(23),13,16,18,20-decaene;8,13,14-triphenyl-8,15-diaza-1-borahexacyclo[10.9.2.02,7.09,22.015,23.016,21]tricosa-2,4,6,9(22),10,12(23),13,16,18,20-decaene;N,N,22-triphenyl-4-oxa-15,22-diaza-1-boraoctacyclo[13.13.2.02,14.03,11.05,10.018,30.021,29.023,28]triaconta-2(14),3(11),5,7,9,12,16,18(30),19,21(29),23(28),24,26-tridecaen-25-amine (CID 163685455) is 21,21-dimethyl-15-phenyl-1,15-diaza-8-boraoctacyclo[14.12.2.02,7.08,30.09,14.019,29.020,28.022,27]triaconta-2,4,6,9,11,13,16(30),17,19(29),20(28),22,24,26-tridecaene;8-phenyl-8,15-diaza-1-borahexacyclo[10.9.2.02,7.09,22.015,23.016,21]tricosa-2,4,6,9(22),10,12(23),13,16,18,20-decaene;8,13,14-triphenyl-8,15-diaza-1-borahexacyclo[10.9.2.02,7.09,22.015,23.016,21]tricosa-2,4,6,9(22),10,12(23),13,16,18,20-decaene;N,N,22-triphenyl-4-oxa-15,22-diaza-1-boraoctacyclo[13.13.2.02,14.03,11.05,10.018,30.021,29.023,28]triaconta-2(14),3(11),5,7,9,12,16,18(30),19,21(29),23(28),24,26-tridecaen-25-amine.

What is the SMILES notation for 21,21-dimethyl-15-phenyl-1,15-diaza-8-boraoctacyclo[14.12.2.02,7.08,30.09,14.019,29.020,28.022,27]triaconta-2,4,6,9,11,13,16(30),17,19(29),20(28),22,24,26-tridecaene;8-phenyl-8,15-diaza-1-borahexacyclo[10.9.2.02,7.09,22.015,23.016,21]tricosa-2,4,6,9(22),10,12(23),13,16,18,20-decaene;8,13,14-triphenyl-8,15-diaza-1-borahexacyclo[10.9.2.02,7.09,22.015,23.016,21]tricosa-2,4,6,9(22),10,12(23),13,16,18,20-decaene;N,N,22-triphenyl-4-oxa-15,22-diaza-1-boraoctacyclo[13.13.2.02,14.03,11.05,10.018,30.021,29.023,28]triaconta-2(14),3(11),5,7,9,12,16,18(30),19,21(29),23(28),24,26-tridecaen-25-amine?

The canonical SMILES for 21,21-dimethyl-15-phenyl-1,15-diaza-8-boraoctacyclo[14.12.2.02,7.08,30.09,14.019,29.020,28.022,27]triaconta-2,4,6,9,11,13,16(30),17,19(29),20(28),22,24,26-tridecaene;8-phenyl-8,15-diaza-1-borahexacyclo[10.9.2.02,7.09,22.015,23.016,21]tricosa-2,4,6,9(22),10,12(23),13,16,18,20-decaene;8,13,14-triphenyl-8,15-diaza-1-borahexacyclo[10.9.2.02,7.09,22.015,23.016,21]tricosa-2,4,6,9(22),10,12(23),13,16,18,20-decaene;N,N,22-triphenyl-4-oxa-15,22-diaza-1-boraoctacyclo[13.13.2.02,14.03,11.05,10.018,30.021,29.023,28]triaconta-2(14),3(11),5,7,9,12,16,18(30),19,21(29),23(28),24,26-tridecaen-25-amine is CC1(C)c2ccccc2-c2c1c1ccc3c4c1n2-c1ccccc1B4c1ccccc1N3c1ccccc1.c1ccc(-c2c(-c3ccccc3)n3c4c5c(ccc24)N(c2ccccc2)c2ccccc2B5c2ccccc2-3)cc1.c1ccc(N(c2ccccc2)c2ccc3c(c2)N(c2ccccc2)c2ccc4ccn5c4c2B3c2c-5ccc3c2oc2ccccc23)cc1.c1ccc(N2c3ccccc3B3c4ccccc4-n4ccc5ccc2c3c54)cc1.

What is the InChIKey of 21,21-dimethyl-15-phenyl-1,15-diaza-8-boraoctacyclo[14.12.2.02,7.08,30.09,14.019,29.020,28.022,27]triaconta-2,4,6,9,11,13,16(30),17,19(29),20(28),22,24,26-tridecaene;8-phenyl-8,15-diaza-1-borahexacyclo[10.9.2.02,7.09,22.015,23.016,21]tricosa-2,4,6,9(22),10,12(23),13,16,18,20-decaene;8,13,14-triphenyl-8,15-diaza-1-borahexacyclo[10.9.2.02,7.09,22.015,23.016,21]tricosa-2,4,6,9(22),10,12(23),13,16,18,20-decaene;N,N,22-triphenyl-4-oxa-15,22-diaza-1-boraoctacyclo[13.13.2.02,14.03,11.05,10.018,30.021,29.023,28]triaconta-2(14),3(11),5,7,9,12,16,18(30),19,21(29),23(28),24,26-tridecaen-25-amine?

The InChIKey is JOMJFNIBEUONTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28BN3O.C38H25BN2.C35H25BN2.C26H17BN2/c1-4-12-30(13-5-1)47(31-14-6-2-7-15-31)33-21-23-36-39(28-33)48(32-16-8-3-9-17-32)38-24-20-29-26-27-46-37-25-22-35-34-18-10-11-19-40(34)49-44(35)42(37)45(36)41(38)43(29)46;1-4-14-26(15-5-1)35-29-24-25-34-36-38(29)41(37(35)27-16-6-2-7-17-27)33-23-13-11-21-31(33)39(36)30-20-10-12-22-32(30)40(34)28-18-8-3-9-19-28;1-35(2)25-15-7-6-14-23(25)33-31(35)24-20-21-30-32-34(24)38(33)29-19-11-9-17-27(29)36(32)26-16-8-10-18-28(26)37(30)22-12-4-3-5-13-22;1-2-8-19(9-3-1)29-23-13-7-5-11-21(23)27-20-10-4-6-12-22(20)28-17-16-18-14-15-24(29)25(27)26(18)28/h1-28H;1-25H;3-21H,1-2H3;1-17H.

What are the key properties of 21,21-dimethyl-15-phenyl-1,15-diaza-8-boraoctacyclo[14.12.2.02,7.08,30.09,14.019,29.020,28.022,27]triaconta-2,4,6,9,11,13,16(30),17,19(29),20(28),22,24,26-tridecaene;8-phenyl-8,15-diaza-1-borahexacyclo[10.9.2.02,7.09,22.015,23.016,21]tricosa-2,4,6,9(22),10,12(23),13,16,18,20-decaene;8,13,14-triphenyl-8,15-diaza-1-borahexacyclo[10.9.2.02,7.09,22.015,23.016,21]tricosa-2,4,6,9(22),10,12(23),13,16,18,20-decaene;N,N,22-triphenyl-4-oxa-15,22-diaza-1-boraoctacyclo[13.13.2.02,14.03,11.05,10.018,30.021,29.023,28]triaconta-2(14),3(11),5,7,9,12,16,18(30),19,21(29),23(28),24,26-tridecaen-25-amine?

21,21-dimethyl-15-phenyl-1,15-diaza-8-boraoctacyclo[14.12.2.02,7.08,30.09,14.019,29.020,28.022,27]triaconta-2,4,6,9,11,13,16(30),17,19(29),20(28),22,24,26-tridecaene;8-phenyl-8,15-diaza-1-borahexacyclo[10.9.2.02,7.09,22.015,23.016,21]tricosa-2,4,6,9(22),10,12(23),13,16,18,20-decaene;8,13,14-triphenyl-8,15-diaza-1-borahexacyclo[10.9.2.02,7.09,22.015,23.016,21]tricosa-2,4,6,9(22),10,12(23),13,16,18,20-decaene;N,N,22-triphenyl-4-oxa-15,22-diaza-1-boraoctacyclo[13.13.2.02,14.03,11.05,10.018,30.021,29.023,28]triaconta-2(14),3(11),5,7,9,12,16,18(30),19,21(29),23(28),24,26-tridecaen-25-amine has a molecular weight of 1998.64 g/mol, XLogP of 27.98, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 21,21-dimethyl-15-phenyl-1,15-diaza-8-boraoctacyclo[14.12.2.02,7.08,30.09,14.019,29.020,28.022,27]triaconta-2,4,6,9,11,13,16(30),17,19(29),20(28),22,24,26-tridecaene;8-phenyl-8,15-diaza-1-borahexacyclo[10.9.2.02,7.09,22.015,23.016,21]tricosa-2,4,6,9(22),10,12(23),13,16,18,20-decaene;8,13,14-triphenyl-8,15-diaza-1-borahexacyclo[10.9.2.02,7.09,22.015,23.016,21]tricosa-2,4,6,9(22),10,12(23),13,16,18,20-decaene;N,N,22-triphenyl-4-oxa-15,22-diaza-1-boraoctacyclo[13.13.2.02,14.03,11.05,10.018,30.021,29.023,28]triaconta-2(14),3(11),5,7,9,12,16,18(30),19,21(29),23(28),24,26-tridecaen-25-amine is sourced from PubChem (CID 163685455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).