12-isocyano-21,21-diphenyl-4-aza-1-boraoctacyclo[14.11.1.02,14.03,11.04,26.05,10.020,28.022,27]octacosa-2,5,7,9,11,13,16(28),17,19,22(27),23,25-dodecaene;9-methyl-21,21-diphenyl-4-aza-1-boraoctacyclo[14.11.1.02,14.03,11.04,26.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16(28),17,19,22(27),23,25-dodecaene;N,N,21,21-tetraphenyl-4-aza-1-boraoctacyclo[14.11.1.02,14.03,11.04,26.05,10.020,28.022,27]octacosa-2(14),3(11),5(10),6,8,12,16(28),17,19,22(27),23,25-dodecaen-7-amine;N,N,21,21-tetraphenyl-4-aza-1-boraoctacyclo[14.11.1.02,14.03,11.04,26.05,10.020,28.022,27]octacosa-2(14),3(11),5(10),6,8,12,16(28),17,19,22(27),23,25-dodecaen-8-amine

C178H115B4N7 — CID 160736796

About 12-isocyano-21,21-diphenyl-4-aza-1-boraoctacyclo[14.11.1.02,14.03,11.04,26.05,10.020,28.022,27]octacosa-2,5,7,9,11,13,16(28),17,19,22(27),23,25-dodecaene;9-methyl-21,21-diphenyl-4-aza-1-boraoctacyclo[14.11.1.02,14.03,11.04,26.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16(28),17,19,22(27),23,25-dodecaene;N,N,21,21-tetraphenyl-4-aza-1-boraoctacyclo[14.11.1.02,14.03,11.04,26.05,10.020,28.022,27]octacosa-2(14),3(11),5(10),6,8,12,16(28),17,19,22(27),23,25-dodecaen-7-amine;N,N,21,21-tetraphenyl-4-aza-1-boraoctacyclo[14.11.1.02,14.03,11.04,26.05,10.020,28.022,27]octacosa-2(14),3(11),5(10),6,8,12,16(28),17,19,22(27),23,25-dodecaen-8-amine

12-isocyano-21,21-diphenyl-4-aza-1-boraoctacyclo[14.11.1.02,14.03,11.04,26.05,10.020,28.022,27]octacosa-2,5,7,9,11,13,16(28),17,19,22(27),23,25-dodecaene;9-methyl-21,21-diphenyl-4-aza-1-boraoctacyclo[14.11.1.02,14.03,11.04,26.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16(28),17,19,22(27),23,25-dodecaene;N,N,21,21-tetraphenyl-4-aza-1-boraoctacyclo[14.11.1.02,14.03,11.04,26.05,10.020,28.022,27]octacosa-2(14),3(11),5(10),6,8,12,16(28),17,19,22(27),23,25-dodecaen-7-amine;N,N,21,21-tetraphenyl-4-aza-1-boraoctacyclo[14.11.1.02,14.03,11.04,26.05,10.020,28.022,27]octacosa-2(14),3(11),5(10),6,8,12,16(28),17,19,22(27),23,25-dodecaen-8-amine (PubChem CID 160736796) has the molecular formula C178H115B4N7 and a molecular weight of 2395.17 g/mol. Its IUPAC name is 12-isocyano-21,21-diphenyl-4-aza-1-boraoctacyclo[14.11.1.02,14.03,11.04,26.05,10.020,28.022,27]octacosa-2,5,7,9,11,13,16(28),17,19,22(27),23,25-dodecaene;9-methyl-21,21-diphenyl-4-aza-1-boraoctacyclo[14.11.1.02,14.03,11.04,26.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16(28),17,19,22(27),23,25-dodecaene;N,N,21,21-tetraphenyl-4-aza-1-boraoctacyclo[14.11.1.02,14.03,11.04,26.05,10.020,28.022,27]octacosa-2(14),3(11),5(10),6,8,12,16(28),17,19,22(27),23,25-dodecaen-7-amine;N,N,21,21-tetraphenyl-4-aza-1-boraoctacyclo[14.11.1.02,14.03,11.04,26.05,10.020,28.022,27]octacosa-2(14),3(11),5(10),6,8,12,16(28),17,19,22(27),23,25-dodecaen-8-amine.

Molecular Properties

• Compound Name: 12-isocyano-21,21-diphenyl-4-aza-1-boraoctacyclo[14.11.1.02,14.03,11.04,26.05,10.020,28.022,27]octacosa-2,5,7,9,11,13,16(28),17,19,22(27),23,25-dodecaene;9-methyl-21,21-diphenyl-4-aza-1-boraoctacyclo[14.11.1.02,14.03,11.04,26.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16(28),17,19,22(27),23,25-dodecaene;N,N,21,21-tetraphenyl-4-aza-1-boraoctacyclo[14.11.1.02,14.03,11.04,26.05,10.020,28.022,27]octacosa-2(14),3(11),5(10),6,8,12,16(28),17,19,22(27),23,25-dodecaen-7-amine;N,N,21,21-tetraphenyl-4-aza-1-boraoctacyclo[14.11.1.02,14.03,11.04,26.05,10.020,28.022,27]octacosa-2(14),3(11),5(10),6,8,12,16(28),17,19,22(27),23,25-dodecaen-8-amine
• PubChem CID: 160736796
• Molecular Formula: C178H115B4N7
• Molecular Weight: 2395.17 g/mol
• Exact Mass: 2393.96
• IUPAC Name: 12-isocyano-21,21-diphenyl-4-aza-1-boraoctacyclo[14.11.1.02,14.03,11.04,26.05,10.020,28.022,27]octacosa-2,5,7,9,11,13,16(28),17,19,22(27),23,25-dodecaene;9-methyl-21,21-diphenyl-4-aza-1-boraoctacyclo[14.11.1.02,14.03,11.04,26.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16(28),17,19,22(27),23,25-dodecaene;N,N,21,21-tetraphenyl-4-aza-1-boraoctacyclo[14.11.1.02,14.03,11.04,26.05,10.020,28.022,27]octacosa-2(14),3(11),5(10),6,8,12,16(28),17,19,22(27),23,25-dodecaen-7-amine;N,N,21,21-tetraphenyl-4-aza-1-boraoctacyclo[14.11.1.02,14.03,11.04,26.05,10.020,28.022,27]octacosa-2(14),3(11),5(10),6,8,12,16(28),17,19,22(27),23,25-dodecaen-8-amine
• SMILES: Cc1cccc2c1c1ccc3c4c1n2-c1cccc2c1B4c1c(cccc1C2(c1ccccc1)c1ccccc1)C3.[C-]#[N+]c1cc2c3c4c1c1ccccc1n4-c1cccc4c1B3c1c(cccc1C4(c1ccccc1)c1ccccc1)C2.c1ccc(N(c2ccccc2)c2ccc3c(c2)c2ccc4c5c2n3-c2cccc3c2B5c2c(cccc2C3(c2ccccc2)c2ccccc2)C4)cc1.c1ccc(N(c2ccccc2)c2ccc3c4ccc5c6c4n(c3c2)-c2cccc3c2B6c2c(cccc2C3(c2ccccc2)c2ccccc2)C5)cc1
• InChI: InChI=1S/2C50H33BN2.C39H23BN2.C39H26BN/c1-5-16-35(17-6-1)50(36-18-7-2-8-19-36)42-24-13-15-33-31-34-27-29-41-40-30-28-39(52(37-20-9-3-10-21-37)38-22-11-4-12-23-38)32-45(40)53-44-26-14-25-43(50)48(44)51(46(33)42)47(34)49(41)53;1-5-16-35(17-6-1)50(36-18-7-2-8-19-36)42-24-13-15-33-31-34-27-29-40-41-32-39(52(37-20-9-3-10-21-37)38-22-11-4-12-23-38)28-30-44(41)53-45-26-14-25-43(50)48(45)51(46(33)42)47(34)49(40)53;1-41-31-23-25-22-24-12-10-18-29-35(24)40-36(25)38-34(31)28-17-8-9-20-32(28)42(38)33-21-11-19-30(37(33)40)39(29,26-13-4-2-5-14-26)27-15-6-3-7-16-27;1-24-11-8-19-32-34(24)29-22-21-26-23-25-12-9-17-30-35(25)40-36(26)38(29)41(32)33-20-10-18-31(37(33)40)39(30,27-13-4-2-5-14-27)28-15-6-3-7-16-28/h2*1-30,32H,31H2;2-21,23H,22H2;2-22H,23H2,1H3
• InChIKey: RVBDCAABUQFTHR-UHFFFAOYSA-N
• XLogP: 32.65
• TPSA: 30.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 189
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2395.17
LogP ≤ 5	32.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-isocyano-21,21-diphenyl-4-aza-1-boraoctacyclo[14.11.1.02,14.03,11.04,26.05,10.020,28.022,27]octacosa-2,5,7,9,11,13,16(28),17,19,22(27),23,25-dodecaene;9-methyl-21,21-diphenyl-4-aza-1-boraoctacyclo[14.11.1.02,14.03,11.04,26.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16(28),17,19,22(27),23,25-dodecaene;N,N,21,21-tetraphenyl-4-aza-1-boraoctacyclo[14.11.1.02,14.03,11.04,26.05,10.020,28.022,27]octacosa-2(14),3(11),5(10),6,8,12,16(28),17,19,22(27),23,25-dodecaen-7-amine;N,N,21,21-tetraphenyl-4-aza-1-boraoctacyclo[14.11.1.02,14.03,11.04,26.05,10.020,28.022,27]octacosa-2(14),3(11),5(10),6,8,12,16(28),17,19,22(27),23,25-dodecaen-8-amine?

The IUPAC name of 12-isocyano-21,21-diphenyl-4-aza-1-boraoctacyclo[14.11.1.02,14.03,11.04,26.05,10.020,28.022,27]octacosa-2,5,7,9,11,13,16(28),17,19,22(27),23,25-dodecaene;9-methyl-21,21-diphenyl-4-aza-1-boraoctacyclo[14.11.1.02,14.03,11.04,26.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16(28),17,19,22(27),23,25-dodecaene;N,N,21,21-tetraphenyl-4-aza-1-boraoctacyclo[14.11.1.02,14.03,11.04,26.05,10.020,28.022,27]octacosa-2(14),3(11),5(10),6,8,12,16(28),17,19,22(27),23,25-dodecaen-7-amine;N,N,21,21-tetraphenyl-4-aza-1-boraoctacyclo[14.11.1.02,14.03,11.04,26.05,10.020,28.022,27]octacosa-2(14),3(11),5(10),6,8,12,16(28),17,19,22(27),23,25-dodecaen-8-amine (CID 160736796) is 12-isocyano-21,21-diphenyl-4-aza-1-boraoctacyclo[14.11.1.02,14.03,11.04,26.05,10.020,28.022,27]octacosa-2,5,7,9,11,13,16(28),17,19,22(27),23,25-dodecaene;9-methyl-21,21-diphenyl-4-aza-1-boraoctacyclo[14.11.1.02,14.03,11.04,26.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16(28),17,19,22(27),23,25-dodecaene;N,N,21,21-tetraphenyl-4-aza-1-boraoctacyclo[14.11.1.02,14.03,11.04,26.05,10.020,28.022,27]octacosa-2(14),3(11),5(10),6,8,12,16(28),17,19,22(27),23,25-dodecaen-7-amine;N,N,21,21-tetraphenyl-4-aza-1-boraoctacyclo[14.11.1.02,14.03,11.04,26.05,10.020,28.022,27]octacosa-2(14),3(11),5(10),6,8,12,16(28),17,19,22(27),23,25-dodecaen-8-amine.

What is the SMILES notation for 12-isocyano-21,21-diphenyl-4-aza-1-boraoctacyclo[14.11.1.02,14.03,11.04,26.05,10.020,28.022,27]octacosa-2,5,7,9,11,13,16(28),17,19,22(27),23,25-dodecaene;9-methyl-21,21-diphenyl-4-aza-1-boraoctacyclo[14.11.1.02,14.03,11.04,26.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16(28),17,19,22(27),23,25-dodecaene;N,N,21,21-tetraphenyl-4-aza-1-boraoctacyclo[14.11.1.02,14.03,11.04,26.05,10.020,28.022,27]octacosa-2(14),3(11),5(10),6,8,12,16(28),17,19,22(27),23,25-dodecaen-7-amine;N,N,21,21-tetraphenyl-4-aza-1-boraoctacyclo[14.11.1.02,14.03,11.04,26.05,10.020,28.022,27]octacosa-2(14),3(11),5(10),6,8,12,16(28),17,19,22(27),23,25-dodecaen-8-amine?

The canonical SMILES for 12-isocyano-21,21-diphenyl-4-aza-1-boraoctacyclo[14.11.1.02,14.03,11.04,26.05,10.020,28.022,27]octacosa-2,5,7,9,11,13,16(28),17,19,22(27),23,25-dodecaene;9-methyl-21,21-diphenyl-4-aza-1-boraoctacyclo[14.11.1.02,14.03,11.04,26.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16(28),17,19,22(27),23,25-dodecaene;N,N,21,21-tetraphenyl-4-aza-1-boraoctacyclo[14.11.1.02,14.03,11.04,26.05,10.020,28.022,27]octacosa-2(14),3(11),5(10),6,8,12,16(28),17,19,22(27),23,25-dodecaen-7-amine;N,N,21,21-tetraphenyl-4-aza-1-boraoctacyclo[14.11.1.02,14.03,11.04,26.05,10.020,28.022,27]octacosa-2(14),3(11),5(10),6,8,12,16(28),17,19,22(27),23,25-dodecaen-8-amine is Cc1cccc2c1c1ccc3c4c1n2-c1cccc2c1B4c1c(cccc1C2(c1ccccc1)c1ccccc1)C3.[C-]#[N+]c1cc2c3c4c1c1ccccc1n4-c1cccc4c1B3c1c(cccc1C4(c1ccccc1)c1ccccc1)C2.c1ccc(N(c2ccccc2)c2ccc3c(c2)c2ccc4c5c2n3-c2cccc3c2B5c2c(cccc2C3(c2ccccc2)c2ccccc2)C4)cc1.c1ccc(N(c2ccccc2)c2ccc3c4ccc5c6c4n(c3c2)-c2cccc3c2B6c2c(cccc2C3(c2ccccc2)c2ccccc2)C5)cc1.

What is the InChIKey of 12-isocyano-21,21-diphenyl-4-aza-1-boraoctacyclo[14.11.1.02,14.03,11.04,26.05,10.020,28.022,27]octacosa-2,5,7,9,11,13,16(28),17,19,22(27),23,25-dodecaene;9-methyl-21,21-diphenyl-4-aza-1-boraoctacyclo[14.11.1.02,14.03,11.04,26.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16(28),17,19,22(27),23,25-dodecaene;N,N,21,21-tetraphenyl-4-aza-1-boraoctacyclo[14.11.1.02,14.03,11.04,26.05,10.020,28.022,27]octacosa-2(14),3(11),5(10),6,8,12,16(28),17,19,22(27),23,25-dodecaen-7-amine;N,N,21,21-tetraphenyl-4-aza-1-boraoctacyclo[14.11.1.02,14.03,11.04,26.05,10.020,28.022,27]octacosa-2(14),3(11),5(10),6,8,12,16(28),17,19,22(27),23,25-dodecaen-8-amine?

The InChIKey is RVBDCAABUQFTHR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C50H33BN2.C39H23BN2.C39H26BN/c1-5-16-35(17-6-1)50(36-18-7-2-8-19-36)42-24-13-15-33-31-34-27-29-41-40-30-28-39(52(37-20-9-3-10-21-37)38-22-11-4-12-23-38)32-45(40)53-44-26-14-25-43(50)48(44)51(46(33)42)47(34)49(41)53;1-5-16-35(17-6-1)50(36-18-7-2-8-19-36)42-24-13-15-33-31-34-27-29-40-41-32-39(52(37-20-9-3-10-21-37)38-22-11-4-12-23-38)28-30-44(41)53-45-26-14-25-43(50)48(45)51(46(33)42)47(34)49(40)53;1-41-31-23-25-22-24-12-10-18-29-35(24)40-36(25)38-34(31)28-17-8-9-20-32(28)42(38)33-21-11-19-30(37(33)40)39(29,26-13-4-2-5-14-26)27-15-6-3-7-16-27;1-24-11-8-19-32-34(24)29-22-21-26-23-25-12-9-17-30-35(25)40-36(26)38(29)41(32)33-20-10-18-31(37(33)40)39(30,27-13-4-2-5-14-27)28-15-6-3-7-16-28/h2*1-30,32H,31H2;2-21,23H,22H2;2-22H,23H2,1H3.

What are the key properties of 12-isocyano-21,21-diphenyl-4-aza-1-boraoctacyclo[14.11.1.02,14.03,11.04,26.05,10.020,28.022,27]octacosa-2,5,7,9,11,13,16(28),17,19,22(27),23,25-dodecaene;9-methyl-21,21-diphenyl-4-aza-1-boraoctacyclo[14.11.1.02,14.03,11.04,26.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16(28),17,19,22(27),23,25-dodecaene;N,N,21,21-tetraphenyl-4-aza-1-boraoctacyclo[14.11.1.02,14.03,11.04,26.05,10.020,28.022,27]octacosa-2(14),3(11),5(10),6,8,12,16(28),17,19,22(27),23,25-dodecaen-7-amine;N,N,21,21-tetraphenyl-4-aza-1-boraoctacyclo[14.11.1.02,14.03,11.04,26.05,10.020,28.022,27]octacosa-2(14),3(11),5(10),6,8,12,16(28),17,19,22(27),23,25-dodecaen-8-amine?

12-isocyano-21,21-diphenyl-4-aza-1-boraoctacyclo[14.11.1.02,14.03,11.04,26.05,10.020,28.022,27]octacosa-2,5,7,9,11,13,16(28),17,19,22(27),23,25-dodecaene;9-methyl-21,21-diphenyl-4-aza-1-boraoctacyclo[14.11.1.02,14.03,11.04,26.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16(28),17,19,22(27),23,25-dodecaene;N,N,21,21-tetraphenyl-4-aza-1-boraoctacyclo[14.11.1.02,14.03,11.04,26.05,10.020,28.022,27]octacosa-2(14),3(11),5(10),6,8,12,16(28),17,19,22(27),23,25-dodecaen-7-amine;N,N,21,21-tetraphenyl-4-aza-1-boraoctacyclo[14.11.1.02,14.03,11.04,26.05,10.020,28.022,27]octacosa-2(14),3(11),5(10),6,8,12,16(28),17,19,22(27),23,25-dodecaen-8-amine has a molecular weight of 2395.17 g/mol, XLogP of 32.65, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 12-isocyano-21,21-diphenyl-4-aza-1-boraoctacyclo[14.11.1.02,14.03,11.04,26.05,10.020,28.022,27]octacosa-2,5,7,9,11,13,16(28),17,19,22(27),23,25-dodecaene;9-methyl-21,21-diphenyl-4-aza-1-boraoctacyclo[14.11.1.02,14.03,11.04,26.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16(28),17,19,22(27),23,25-dodecaene;N,N,21,21-tetraphenyl-4-aza-1-boraoctacyclo[14.11.1.02,14.03,11.04,26.05,10.020,28.022,27]octacosa-2(14),3(11),5(10),6,8,12,16(28),17,19,22(27),23,25-dodecaen-7-amine;N,N,21,21-tetraphenyl-4-aza-1-boraoctacyclo[14.11.1.02,14.03,11.04,26.05,10.020,28.022,27]octacosa-2(14),3(11),5(10),6,8,12,16(28),17,19,22(27),23,25-dodecaen-8-amine is sourced from PubChem (CID 160736796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).