[4-(9-azahexacyclo[14.6.2.02,11.03,8.013,23.020,24]tetracosa-1(23),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaen-10-yl)phenyl]-bis(2,6-dimethylphenyl)borane;benzo[k]phenanthridin-9-yl-bis(2,6-dimethylphenyl)borane;(3-benzo[k]phenanthridin-9-ylphenyl)-bis(2,6-dimethylphenyl)borane;(4-benzo[k]phenanthridin-9-ylphenyl)-bis(2,6-dimethylphenyl)borane;bis(2,6-dimethylphenyl)-(10-phenyl-9-azahexacyclo[14.6.2.02,11.03,8.013,23.020,24]tetracosa-1(23),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)borane

C201H160B5N5 — CID 165057159

About [4-(9-azahexacyclo[14.6.2.02,11.03,8.013,23.020,24]tetracosa-1(23),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaen-10-yl)phenyl]-bis(2,6-dimethylphenyl)borane;benzo[k]phenanthridin-9-yl-bis(2,6-dimethylphenyl)borane;(3-benzo[k]phenanthridin-9-ylphenyl)-bis(2,6-dimethylphenyl)borane;(4-benzo[k]phenanthridin-9-ylphenyl)-bis(2,6-dimethylphenyl)borane;bis(2,6-dimethylphenyl)-(10-phenyl-9-azahexacyclo[14.6.2.02,11.03,8.013,23.020,24]tetracosa-1(23),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)borane

[4-(9-azahexacyclo[14.6.2.02,11.03,8.013,23.020,24]tetracosa-1(23),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaen-10-yl)phenyl]-bis(2,6-dimethylphenyl)borane;benzo[k]phenanthridin-9-yl-bis(2,6-dimethylphenyl)borane;(3-benzo[k]phenanthridin-9-ylphenyl)-bis(2,6-dimethylphenyl)borane;(4-benzo[k]phenanthridin-9-ylphenyl)-bis(2,6-dimethylphenyl)borane;bis(2,6-dimethylphenyl)-(10-phenyl-9-azahexacyclo[14.6.2.02,11.03,8.013,23.020,24]tetracosa-1(23),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)borane (PubChem CID 165057159) has the molecular formula C201H160B5N5 and a molecular weight of 2699.59 g/mol. Its IUPAC name is [4-(9-azahexacyclo[14.6.2.02,11.03,8.013,23.020,24]tetracosa-1(23),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaen-10-yl)phenyl]-bis(2,6-dimethylphenyl)borane;benzo[k]phenanthridin-9-yl-bis(2,6-dimethylphenyl)borane;(3-benzo[k]phenanthridin-9-ylphenyl)-bis(2,6-dimethylphenyl)borane;(4-benzo[k]phenanthridin-9-ylphenyl)-bis(2,6-dimethylphenyl)borane;bis(2,6-dimethylphenyl)-(10-phenyl-9-azahexacyclo[14.6.2.02,11.03,8.013,23.020,24]tetracosa-1(23),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)borane.

Molecular Properties

• Compound Name: [4-(9-azahexacyclo[14.6.2.02,11.03,8.013,23.020,24]tetracosa-1(23),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaen-10-yl)phenyl]-bis(2,6-dimethylphenyl)borane;benzo[k]phenanthridin-9-yl-bis(2,6-dimethylphenyl)borane;(3-benzo[k]phenanthridin-9-ylphenyl)-bis(2,6-dimethylphenyl)borane;(4-benzo[k]phenanthridin-9-ylphenyl)-bis(2,6-dimethylphenyl)borane;bis(2,6-dimethylphenyl)-(10-phenyl-9-azahexacyclo[14.6.2.02,11.03,8.013,23.020,24]tetracosa-1(23),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)borane
• PubChem CID: 165057159
• Molecular Formula: C201H160B5N5
• Molecular Weight: 2699.59 g/mol
• Exact Mass: 2698.31
• IUPAC Name: [4-(9-azahexacyclo[14.6.2.02,11.03,8.013,23.020,24]tetracosa-1(23),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaen-10-yl)phenyl]-bis(2,6-dimethylphenyl)borane;benzo[k]phenanthridin-9-yl-bis(2,6-dimethylphenyl)borane;(3-benzo[k]phenanthridin-9-ylphenyl)-bis(2,6-dimethylphenyl)borane;(4-benzo[k]phenanthridin-9-ylphenyl)-bis(2,6-dimethylphenyl)borane;bis(2,6-dimethylphenyl)-(10-phenyl-9-azahexacyclo[14.6.2.02,11.03,8.013,23.020,24]tetracosa-1(23),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)borane
• SMILES: Cc1cccc(C)c1B(c1c(C)cccc1C)c1cccc2c1ccc1cnc3ccccc3c12.Cc1cccc(C)c1B(c1ccc(-c2cccc3c2ccc2cnc4ccccc4c23)cc1)c1c(C)cccc1C.Cc1cccc(C)c1B(c1ccc(-c2nc3ccccc3c3c2cc2ccc4cccc5ccc3c2c45)cc1)c1c(C)cccc1C.Cc1cccc(C)c1B(c1ccc2c(c1)nc(-c1ccccc1)c1cc3ccc4cccc5ccc(c12)c3c45)c1c(C)cccc1C.Cc1cccc(C)c1B(c1cccc(-c2cccc3c2ccc2cnc4ccccc4c23)c1)c1c(C)cccc1C
• InChI: InChI=1S/2C45H34BN.2C39H32BN.C33H28BN/c1-27-10-7-11-28(2)43(27)46(44-29(3)12-8-13-30(44)4)35-23-20-33(21-24-35)45-38-26-34-19-18-31-14-9-15-32-22-25-37(41(34)40(31)32)42(38)36-16-5-6-17-39(36)47-45;1-27-11-8-12-28(2)43(27)46(44-29(3)13-9-14-30(44)4)35-22-24-36-39(26-35)47-45(33-15-6-5-7-16-33)38-25-34-20-19-31-17-10-18-32-21-23-37(42(36)38)41(34)40(31)32;1-25-11-7-12-26(2)38(25)40(39-27(3)13-8-14-28(39)4)31-16-9-15-29(23-31)32-18-10-19-34-33(32)22-21-30-24-41-36-20-6-5-17-35(36)37(30)34;1-25-10-7-11-26(2)38(25)40(39-27(3)12-8-13-28(39)4)31-21-18-29(19-22-31)32-15-9-16-34-33(32)23-20-30-24-41-36-17-6-5-14-35(36)37(30)34;1-21-10-7-11-22(2)32(21)34(33-23(3)12-8-13-24(33)4)29-16-9-15-27-26(29)19-18-25-20-35-30-17-6-5-14-28(30)31(25)27/h2*5-26H,1-4H3;2*5-24H,1-4H3;5-20H,1-4H3
• InChIKey: QPPHMXUFZPZQMN-UHFFFAOYSA-N
• XLogP: 41.61
• TPSA: 64.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 19
• Heavy Atoms: 211
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2699.59
LogP ≤ 5	41.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-(9-azahexacyclo[14.6.2.02,11.03,8.013,23.020,24]tetracosa-1(23),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaen-10-yl)phenyl]-bis(2,6-dimethylphenyl)borane;benzo[k]phenanthridin-9-yl-bis(2,6-dimethylphenyl)borane;(3-benzo[k]phenanthridin-9-ylphenyl)-bis(2,6-dimethylphenyl)borane;(4-benzo[k]phenanthridin-9-ylphenyl)-bis(2,6-dimethylphenyl)borane;bis(2,6-dimethylphenyl)-(10-phenyl-9-azahexacyclo[14.6.2.02,11.03,8.013,23.020,24]tetracosa-1(23),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)borane?

The IUPAC name of [4-(9-azahexacyclo[14.6.2.02,11.03,8.013,23.020,24]tetracosa-1(23),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaen-10-yl)phenyl]-bis(2,6-dimethylphenyl)borane;benzo[k]phenanthridin-9-yl-bis(2,6-dimethylphenyl)borane;(3-benzo[k]phenanthridin-9-ylphenyl)-bis(2,6-dimethylphenyl)borane;(4-benzo[k]phenanthridin-9-ylphenyl)-bis(2,6-dimethylphenyl)borane;bis(2,6-dimethylphenyl)-(10-phenyl-9-azahexacyclo[14.6.2.02,11.03,8.013,23.020,24]tetracosa-1(23),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)borane (CID 165057159) is [4-(9-azahexacyclo[14.6.2.02,11.03,8.013,23.020,24]tetracosa-1(23),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaen-10-yl)phenyl]-bis(2,6-dimethylphenyl)borane;benzo[k]phenanthridin-9-yl-bis(2,6-dimethylphenyl)borane;(3-benzo[k]phenanthridin-9-ylphenyl)-bis(2,6-dimethylphenyl)borane;(4-benzo[k]phenanthridin-9-ylphenyl)-bis(2,6-dimethylphenyl)borane;bis(2,6-dimethylphenyl)-(10-phenyl-9-azahexacyclo[14.6.2.02,11.03,8.013,23.020,24]tetracosa-1(23),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)borane.

What is the SMILES notation for [4-(9-azahexacyclo[14.6.2.02,11.03,8.013,23.020,24]tetracosa-1(23),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaen-10-yl)phenyl]-bis(2,6-dimethylphenyl)borane;benzo[k]phenanthridin-9-yl-bis(2,6-dimethylphenyl)borane;(3-benzo[k]phenanthridin-9-ylphenyl)-bis(2,6-dimethylphenyl)borane;(4-benzo[k]phenanthridin-9-ylphenyl)-bis(2,6-dimethylphenyl)borane;bis(2,6-dimethylphenyl)-(10-phenyl-9-azahexacyclo[14.6.2.02,11.03,8.013,23.020,24]tetracosa-1(23),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)borane?

The canonical SMILES for [4-(9-azahexacyclo[14.6.2.02,11.03,8.013,23.020,24]tetracosa-1(23),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaen-10-yl)phenyl]-bis(2,6-dimethylphenyl)borane;benzo[k]phenanthridin-9-yl-bis(2,6-dimethylphenyl)borane;(3-benzo[k]phenanthridin-9-ylphenyl)-bis(2,6-dimethylphenyl)borane;(4-benzo[k]phenanthridin-9-ylphenyl)-bis(2,6-dimethylphenyl)borane;bis(2,6-dimethylphenyl)-(10-phenyl-9-azahexacyclo[14.6.2.02,11.03,8.013,23.020,24]tetracosa-1(23),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)borane is Cc1cccc(C)c1B(c1c(C)cccc1C)c1cccc2c1ccc1cnc3ccccc3c12.Cc1cccc(C)c1B(c1ccc(-c2cccc3c2ccc2cnc4ccccc4c23)cc1)c1c(C)cccc1C.Cc1cccc(C)c1B(c1ccc(-c2nc3ccccc3c3c2cc2ccc4cccc5ccc3c2c45)cc1)c1c(C)cccc1C.Cc1cccc(C)c1B(c1ccc2c(c1)nc(-c1ccccc1)c1cc3ccc4cccc5ccc(c12)c3c45)c1c(C)cccc1C.Cc1cccc(C)c1B(c1cccc(-c2cccc3c2ccc2cnc4ccccc4c23)c1)c1c(C)cccc1C.

What is the InChIKey of [4-(9-azahexacyclo[14.6.2.02,11.03,8.013,23.020,24]tetracosa-1(23),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaen-10-yl)phenyl]-bis(2,6-dimethylphenyl)borane;benzo[k]phenanthridin-9-yl-bis(2,6-dimethylphenyl)borane;(3-benzo[k]phenanthridin-9-ylphenyl)-bis(2,6-dimethylphenyl)borane;(4-benzo[k]phenanthridin-9-ylphenyl)-bis(2,6-dimethylphenyl)borane;bis(2,6-dimethylphenyl)-(10-phenyl-9-azahexacyclo[14.6.2.02,11.03,8.013,23.020,24]tetracosa-1(23),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)borane?

The InChIKey is QPPHMXUFZPZQMN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C45H34BN.2C39H32BN.C33H28BN/c1-27-10-7-11-28(2)43(27)46(44-29(3)12-8-13-30(44)4)35-23-20-33(21-24-35)45-38-26-34-19-18-31-14-9-15-32-22-25-37(41(34)40(31)32)42(38)36-16-5-6-17-39(36)47-45;1-27-11-8-12-28(2)43(27)46(44-29(3)13-9-14-30(44)4)35-22-24-36-39(26-35)47-45(33-15-6-5-7-16-33)38-25-34-20-19-31-17-10-18-32-21-23-37(42(36)38)41(34)40(31)32;1-25-11-7-12-26(2)38(25)40(39-27(3)13-8-14-28(39)4)31-16-9-15-29(23-31)32-18-10-19-34-33(32)22-21-30-24-41-36-20-6-5-17-35(36)37(30)34;1-25-10-7-11-26(2)38(25)40(39-27(3)12-8-13-28(39)4)31-21-18-29(19-22-31)32-15-9-16-34-33(32)23-20-30-24-41-36-17-6-5-14-35(36)37(30)34;1-21-10-7-11-22(2)32(21)34(33-23(3)12-8-13-24(33)4)29-16-9-15-27-26(29)19-18-25-20-35-30-17-6-5-14-28(30)31(25)27/h2*5-26H,1-4H3;2*5-24H,1-4H3;5-20H,1-4H3.

What are the key properties of [4-(9-azahexacyclo[14.6.2.02,11.03,8.013,23.020,24]tetracosa-1(23),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaen-10-yl)phenyl]-bis(2,6-dimethylphenyl)borane;benzo[k]phenanthridin-9-yl-bis(2,6-dimethylphenyl)borane;(3-benzo[k]phenanthridin-9-ylphenyl)-bis(2,6-dimethylphenyl)borane;(4-benzo[k]phenanthridin-9-ylphenyl)-bis(2,6-dimethylphenyl)borane;bis(2,6-dimethylphenyl)-(10-phenyl-9-azahexacyclo[14.6.2.02,11.03,8.013,23.020,24]tetracosa-1(23),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)borane?

[4-(9-azahexacyclo[14.6.2.02,11.03,8.013,23.020,24]tetracosa-1(23),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaen-10-yl)phenyl]-bis(2,6-dimethylphenyl)borane;benzo[k]phenanthridin-9-yl-bis(2,6-dimethylphenyl)borane;(3-benzo[k]phenanthridin-9-ylphenyl)-bis(2,6-dimethylphenyl)borane;(4-benzo[k]phenanthridin-9-ylphenyl)-bis(2,6-dimethylphenyl)borane;bis(2,6-dimethylphenyl)-(10-phenyl-9-azahexacyclo[14.6.2.02,11.03,8.013,23.020,24]tetracosa-1(23),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)borane has a molecular weight of 2699.59 g/mol, XLogP of 41.61, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(9-azahexacyclo[14.6.2.02,11.03,8.013,23.020,24]tetracosa-1(23),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaen-10-yl)phenyl]-bis(2,6-dimethylphenyl)borane;benzo[k]phenanthridin-9-yl-bis(2,6-dimethylphenyl)borane;(3-benzo[k]phenanthridin-9-ylphenyl)-bis(2,6-dimethylphenyl)borane;(4-benzo[k]phenanthridin-9-ylphenyl)-bis(2,6-dimethylphenyl)borane;bis(2,6-dimethylphenyl)-(10-phenyl-9-azahexacyclo[14.6.2.02,11.03,8.013,23.020,24]tetracosa-1(23),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)borane is sourced from PubChem (CID 165057159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).