18-tert-butyl-6,11-bis(3-carbazol-9-ylcarbazol-9-yl)-24-phenyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene;18-tert-butyl-6,11-bis(3-carbazol-9-ylcarbazol-9-yl)-24-propan-2-yl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene;18,24-ditert-butyl-6,11-bis(3-carbazol-9-ylcarbazol-9-yl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene

C241H168B3N15O3 — CID 157443551

About 18-tert-butyl-6,11-bis(3-carbazol-9-ylcarbazol-9-yl)-24-phenyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene;18-tert-butyl-6,11-bis(3-carbazol-9-ylcarbazol-9-yl)-24-propan-2-yl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene;18,24-ditert-butyl-6,11-bis(3-carbazol-9-ylcarbazol-9-yl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene

18-tert-butyl-6,11-bis(3-carbazol-9-ylcarbazol-9-yl)-24-phenyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene;18-tert-butyl-6,11-bis(3-carbazol-9-ylcarbazol-9-yl)-24-propan-2-yl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene;18,24-ditert-butyl-6,11-bis(3-carbazol-9-ylcarbazol-9-yl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene (PubChem CID 157443551) has the molecular formula C241H168B3N15O3 and a molecular weight of 3354.53 g/mol. Its IUPAC name is 18-tert-butyl-6,11-bis(3-carbazol-9-ylcarbazol-9-yl)-24-phenyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene;18-tert-butyl-6,11-bis(3-carbazol-9-ylcarbazol-9-yl)-24-propan-2-yl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene;18,24-ditert-butyl-6,11-bis(3-carbazol-9-ylcarbazol-9-yl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene.

Molecular Properties

• Compound Name: 18-tert-butyl-6,11-bis(3-carbazol-9-ylcarbazol-9-yl)-24-phenyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene;18-tert-butyl-6,11-bis(3-carbazol-9-ylcarbazol-9-yl)-24-propan-2-yl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene;18,24-ditert-butyl-6,11-bis(3-carbazol-9-ylcarbazol-9-yl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene
• PubChem CID: 157443551
• Molecular Formula: C241H168B3N15O3
• Molecular Weight: 3354.53 g/mol
• Exact Mass: 3352.37
• IUPAC Name: 18-tert-butyl-6,11-bis(3-carbazol-9-ylcarbazol-9-yl)-24-phenyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene;18-tert-butyl-6,11-bis(3-carbazol-9-ylcarbazol-9-yl)-24-propan-2-yl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene;18,24-ditert-butyl-6,11-bis(3-carbazol-9-ylcarbazol-9-yl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene
• SMILES: CC(C)(C)c1ccc2c(c1)Oc1cc(-c3ccccc3)cc3c1B2c1cc(-n2c4ccccc4c4cc(-n5c6ccccc6c6ccccc65)ccc42)cc2c4cc(-n5c6ccccc6c6cc(-n7c8ccccc8c8ccccc87)ccc65)ccc4n-3c12.CC(C)(C)c1ccc2c(c1)Oc1cc(C(C)(C)C)cc3c1B2c1cc(-n2c4ccccc4c4cc(-n5c6ccccc6c6ccccc65)ccc42)cc2c4cc(-n5c6ccccc6c6cc(-n7c8ccccc8c8ccccc87)ccc65)ccc4n-3c12.CC(C)c1cc2c3c(c1)-n1c4ccc(-n5c6ccccc6c6cc(-n7c8ccccc8c8ccccc87)ccc65)cc4c4cc(-n5c6ccccc6c6cc(-n7c8ccccc8c8ccccc87)ccc65)cc(c41)B3c1ccc(C(C)(C)C)cc1O2
• InChI: InChI=1S/C82H54BN5O.C80H58BN5O.C79H56BN5O/c1-82(2,3)51-33-37-66-78(43-51)89-79-42-50(49-19-5-4-6-20-49)41-77-80(79)83(66)67-48-55(87-73-32-18-12-26-61(73)63-45-53(35-39-75(63)87)85-70-29-15-9-23-58(70)59-24-10-16-30-71(59)85)47-65-64-46-54(36-40-76(64)88(77)81(65)67)86-72-31-17-11-25-60(72)62-44-52(34-38-74(62)86)84-68-27-13-7-21-56(68)57-22-8-14-28-69(57)84;1-79(2,3)47-31-35-63-75(40-47)87-76-41-48(80(4,5)6)39-74-77(76)81(63)64-46-52(85-70-30-18-12-24-58(70)60-43-50(33-37-72(60)85)83-67-27-15-9-21-55(67)56-22-10-16-28-68(56)83)45-62-61-44-51(34-38-73(61)86(74)78(62)64)84-69-29-17-11-23-57(69)59-42-49(32-36-71(59)84)82-65-25-13-7-19-53(65)54-20-8-14-26-66(54)82;1-46(2)47-38-74-77-76(39-47)86-75-40-48(79(3,4)5)30-34-63(75)80(77)64-45-52(84-70-29-17-11-23-58(70)60-42-50(32-36-72(60)84)82-67-26-14-8-20-55(67)56-21-9-15-27-68(56)82)44-62-61-43-51(33-37-73(61)85(74)78(62)64)83-69-28-16-10-22-57(69)59-41-49(31-35-71(59)83)81-65-24-12-6-18-53(65)54-19-7-13-25-66(54)81/h4-48H,1-3H3;7-46H,1-6H3;6-46H,1-5H3
• InChIKey: BRYOECVEWVZVCN-UHFFFAOYSA-N
• XLogP: 56.30
• TPSA: 101.64 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 262
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3354.53
LogP ≤ 5	56.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18-tert-butyl-6,11-bis(3-carbazol-9-ylcarbazol-9-yl)-24-phenyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene;18-tert-butyl-6,11-bis(3-carbazol-9-ylcarbazol-9-yl)-24-propan-2-yl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene;18,24-ditert-butyl-6,11-bis(3-carbazol-9-ylcarbazol-9-yl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene?

The IUPAC name of 18-tert-butyl-6,11-bis(3-carbazol-9-ylcarbazol-9-yl)-24-phenyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene;18-tert-butyl-6,11-bis(3-carbazol-9-ylcarbazol-9-yl)-24-propan-2-yl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene;18,24-ditert-butyl-6,11-bis(3-carbazol-9-ylcarbazol-9-yl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene (CID 157443551) is 18-tert-butyl-6,11-bis(3-carbazol-9-ylcarbazol-9-yl)-24-phenyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene;18-tert-butyl-6,11-bis(3-carbazol-9-ylcarbazol-9-yl)-24-propan-2-yl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene;18,24-ditert-butyl-6,11-bis(3-carbazol-9-ylcarbazol-9-yl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene.

What is the SMILES notation for 18-tert-butyl-6,11-bis(3-carbazol-9-ylcarbazol-9-yl)-24-phenyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene;18-tert-butyl-6,11-bis(3-carbazol-9-ylcarbazol-9-yl)-24-propan-2-yl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene;18,24-ditert-butyl-6,11-bis(3-carbazol-9-ylcarbazol-9-yl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene?

The canonical SMILES for 18-tert-butyl-6,11-bis(3-carbazol-9-ylcarbazol-9-yl)-24-phenyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene;18-tert-butyl-6,11-bis(3-carbazol-9-ylcarbazol-9-yl)-24-propan-2-yl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene;18,24-ditert-butyl-6,11-bis(3-carbazol-9-ylcarbazol-9-yl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene is CC(C)(C)c1ccc2c(c1)Oc1cc(-c3ccccc3)cc3c1B2c1cc(-n2c4ccccc4c4cc(-n5c6ccccc6c6ccccc65)ccc42)cc2c4cc(-n5c6ccccc6c6cc(-n7c8ccccc8c8ccccc87)ccc65)ccc4n-3c12.CC(C)(C)c1ccc2c(c1)Oc1cc(C(C)(C)C)cc3c1B2c1cc(-n2c4ccccc4c4cc(-n5c6ccccc6c6ccccc65)ccc42)cc2c4cc(-n5c6ccccc6c6cc(-n7c8ccccc8c8ccccc87)ccc65)ccc4n-3c12.CC(C)c1cc2c3c(c1)-n1c4ccc(-n5c6ccccc6c6cc(-n7c8ccccc8c8ccccc87)ccc65)cc4c4cc(-n5c6ccccc6c6cc(-n7c8ccccc8c8ccccc87)ccc65)cc(c41)B3c1ccc(C(C)(C)C)cc1O2.

What is the InChIKey of 18-tert-butyl-6,11-bis(3-carbazol-9-ylcarbazol-9-yl)-24-phenyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene;18-tert-butyl-6,11-bis(3-carbazol-9-ylcarbazol-9-yl)-24-propan-2-yl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene;18,24-ditert-butyl-6,11-bis(3-carbazol-9-ylcarbazol-9-yl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene?

The InChIKey is BRYOECVEWVZVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H54BN5O.C80H58BN5O.C79H56BN5O/c1-82(2,3)51-33-37-66-78(43-51)89-79-42-50(49-19-5-4-6-20-49)41-77-80(79)83(66)67-48-55(87-73-32-18-12-26-61(73)63-45-53(35-39-75(63)87)85-70-29-15-9-23-58(70)59-24-10-16-30-71(59)85)47-65-64-46-54(36-40-76(64)88(77)81(65)67)86-72-31-17-11-25-60(72)62-44-52(34-38-74(62)86)84-68-27-13-7-21-56(68)57-22-8-14-28-69(57)84;1-79(2,3)47-31-35-63-75(40-47)87-76-41-48(80(4,5)6)39-74-77(76)81(63)64-46-52(85-70-30-18-12-24-58(70)60-43-50(33-37-72(60)85)83-67-27-15-9-21-55(67)56-22-10-16-28-68(56)83)45-62-61-44-51(34-38-73(61)86(74)78(62)64)84-69-29-17-11-23-57(69)59-42-49(32-36-71(59)84)82-65-25-13-7-19-53(65)54-20-8-14-26-66(54)82;1-46(2)47-38-74-77-76(39-47)86-75-40-48(79(3,4)5)30-34-63(75)80(77)64-45-52(84-70-29-17-11-23-58(70)60-42-50(32-36-72(60)84)82-67-26-14-8-20-55(67)56-21-9-15-27-68(56)82)44-62-61-43-51(33-37-73(61)85(74)78(62)64)83-69-28-16-10-22-57(69)59-41-49(31-35-71(59)83)81-65-24-12-6-18-53(65)54-19-7-13-25-66(54)81/h4-48H,1-3H3;7-46H,1-6H3;6-46H,1-5H3.

What are the key properties of 18-tert-butyl-6,11-bis(3-carbazol-9-ylcarbazol-9-yl)-24-phenyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene;18-tert-butyl-6,11-bis(3-carbazol-9-ylcarbazol-9-yl)-24-propan-2-yl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene;18,24-ditert-butyl-6,11-bis(3-carbazol-9-ylcarbazol-9-yl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene?

18-tert-butyl-6,11-bis(3-carbazol-9-ylcarbazol-9-yl)-24-phenyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene;18-tert-butyl-6,11-bis(3-carbazol-9-ylcarbazol-9-yl)-24-propan-2-yl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene;18,24-ditert-butyl-6,11-bis(3-carbazol-9-ylcarbazol-9-yl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene has a molecular weight of 3354.53 g/mol, XLogP of 56.30, 14 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 18-tert-butyl-6,11-bis(3-carbazol-9-ylcarbazol-9-yl)-24-phenyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene;18-tert-butyl-6,11-bis(3-carbazol-9-ylcarbazol-9-yl)-24-propan-2-yl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene;18,24-ditert-butyl-6,11-bis(3-carbazol-9-ylcarbazol-9-yl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene is sourced from PubChem (CID 157443551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).