15,25-di(carbazol-9-yl)-18,22-diphenyl-28-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,36-dioxa-14,16,18,22,24,26,28-heptaza-1,5-diboradecacyclo[21.14.1.15,13.02,21.04,19.06,11.027,38.029,37.030,35.017,39]nonatriaconta-2(21),3,6,8,10,13,15,17(39),19,23(38),24,26,29(37),30,32,34-hexadecaene

C78H55B2N9O2 — CID 164999418

About 15,25-di(carbazol-9-yl)-18,22-diphenyl-28-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,36-dioxa-14,16,18,22,24,26,28-heptaza-1,5-diboradecacyclo[21.14.1.15,13.02,21.04,19.06,11.027,38.029,37.030,35.017,39]nonatriaconta-2(21),3,6,8,10,13,15,17(39),19,23(38),24,26,29(37),30,32,34-hexadecaene

15,25-di(carbazol-9-yl)-18,22-diphenyl-28-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,36-dioxa-14,16,18,22,24,26,28-heptaza-1,5-diboradecacyclo[21.14.1.15,13.02,21.04,19.06,11.027,38.029,37.030,35.017,39]nonatriaconta-2(21),3,6,8,10,13,15,17(39),19,23(38),24,26,29(37),30,32,34-hexadecaene (PubChem CID 164999418) has the molecular formula C78H55B2N9O2 and a molecular weight of 1171.98 g/mol. Its IUPAC name is 15,25-di(carbazol-9-yl)-18,22-diphenyl-28-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,36-dioxa-14,16,18,22,24,26,28-heptaza-1,5-diboradecacyclo[21.14.1.15,13.02,21.04,19.06,11.027,38.029,37.030,35.017,39]nonatriaconta-2(21),3,6,8,10,13,15,17(39),19,23(38),24,26,29(37),30,32,34-hexadecaene.

Molecular Properties

• Compound Name: 15,25-di(carbazol-9-yl)-18,22-diphenyl-28-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,36-dioxa-14,16,18,22,24,26,28-heptaza-1,5-diboradecacyclo[21.14.1.15,13.02,21.04,19.06,11.027,38.029,37.030,35.017,39]nonatriaconta-2(21),3,6,8,10,13,15,17(39),19,23(38),24,26,29(37),30,32,34-hexadecaene
• PubChem CID: 164999418
• Molecular Formula: C78H55B2N9O2
• Molecular Weight: 1171.98 g/mol
• Exact Mass: 1171.47
• IUPAC Name: 15,25-di(carbazol-9-yl)-18,22-diphenyl-28-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,36-dioxa-14,16,18,22,24,26,28-heptaza-1,5-diboradecacyclo[21.14.1.15,13.02,21.04,19.06,11.027,38.029,37.030,35.017,39]nonatriaconta-2(21),3,6,8,10,13,15,17(39),19,23(38),24,26,29(37),30,32,34-hexadecaene
• SMILES: CC1(C)CCC(C)(C)c2cc(N3c4nc(-n5c6ccccc6c6ccccc65)nc5c4B(c4cc6c(cc4N5c4ccccc4)N(c4ccccc4)c4nc(-n5c7ccccc7c7ccccc75)nc5c4B6c4ccccc4O5)c4oc5ccccc5c43)ccc21
• InChI: InChI=1S/C78H55B2N9O2/c1-77(2)41-42-78(3,4)55-43-48(39-40-54(55)77)87-69-53-31-15-21-37-65(53)90-70(69)80-58-44-57-63(45-64(58)85(46-23-7-5-8-24-46)71-67(80)72(87)82-75(81-71)88-59-33-17-11-27-49(59)50-28-12-18-34-60(50)88)86(47-25-9-6-10-26-47)73-68-74(91-66-38-22-16-32-56(66)79(57)68)84-76(83-73)89-61-35-19-13-29-51(61)52-30-14-20-36-62(52)89/h5-40,43-45H,41-42H2,1-4H3
• InChIKey: IAHYYTFYWSMASV-UHFFFAOYSA-N
• XLogP: 15.04
• TPSA: 93.51 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1171.98
LogP ≤ 5	15.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 15,25-di(carbazol-9-yl)-18,22-diphenyl-28-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,36-dioxa-14,16,18,22,24,26,28-heptaza-1,5-diboradecacyclo[21.14.1.15,13.02,21.04,19.06,11.027,38.029,37.030,35.017,39]nonatriaconta-2(21),3,6,8,10,13,15,17(39),19,23(38),24,26,29(37),30,32,34-hexadecaene?

The IUPAC name of 15,25-di(carbazol-9-yl)-18,22-diphenyl-28-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,36-dioxa-14,16,18,22,24,26,28-heptaza-1,5-diboradecacyclo[21.14.1.15,13.02,21.04,19.06,11.027,38.029,37.030,35.017,39]nonatriaconta-2(21),3,6,8,10,13,15,17(39),19,23(38),24,26,29(37),30,32,34-hexadecaene (CID 164999418) is 15,25-di(carbazol-9-yl)-18,22-diphenyl-28-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,36-dioxa-14,16,18,22,24,26,28-heptaza-1,5-diboradecacyclo[21.14.1.15,13.02,21.04,19.06,11.027,38.029,37.030,35.017,39]nonatriaconta-2(21),3,6,8,10,13,15,17(39),19,23(38),24,26,29(37),30,32,34-hexadecaene.

What is the SMILES notation for 15,25-di(carbazol-9-yl)-18,22-diphenyl-28-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,36-dioxa-14,16,18,22,24,26,28-heptaza-1,5-diboradecacyclo[21.14.1.15,13.02,21.04,19.06,11.027,38.029,37.030,35.017,39]nonatriaconta-2(21),3,6,8,10,13,15,17(39),19,23(38),24,26,29(37),30,32,34-hexadecaene?

The canonical SMILES for 15,25-di(carbazol-9-yl)-18,22-diphenyl-28-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,36-dioxa-14,16,18,22,24,26,28-heptaza-1,5-diboradecacyclo[21.14.1.15,13.02,21.04,19.06,11.027,38.029,37.030,35.017,39]nonatriaconta-2(21),3,6,8,10,13,15,17(39),19,23(38),24,26,29(37),30,32,34-hexadecaene is CC1(C)CCC(C)(C)c2cc(N3c4nc(-n5c6ccccc6c6ccccc65)nc5c4B(c4cc6c(cc4N5c4ccccc4)N(c4ccccc4)c4nc(-n5c7ccccc7c7ccccc75)nc5c4B6c4ccccc4O5)c4oc5ccccc5c43)ccc21.

What is the InChIKey of 15,25-di(carbazol-9-yl)-18,22-diphenyl-28-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,36-dioxa-14,16,18,22,24,26,28-heptaza-1,5-diboradecacyclo[21.14.1.15,13.02,21.04,19.06,11.027,38.029,37.030,35.017,39]nonatriaconta-2(21),3,6,8,10,13,15,17(39),19,23(38),24,26,29(37),30,32,34-hexadecaene?

The InChIKey is IAHYYTFYWSMASV-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H55B2N9O2/c1-77(2)41-42-78(3,4)55-43-48(39-40-54(55)77)87-69-53-31-15-21-37-65(53)90-70(69)80-58-44-57-63(45-64(58)85(46-23-7-5-8-24-46)71-67(80)72(87)82-75(81-71)88-59-33-17-11-27-49(59)50-28-12-18-34-60(50)88)86(47-25-9-6-10-26-47)73-68-74(91-66-38-22-16-32-56(66)79(57)68)84-76(83-73)89-61-35-19-13-29-51(61)52-30-14-20-36-62(52)89/h5-40,43-45H,41-42H2,1-4H3.

What are the key properties of 15,25-di(carbazol-9-yl)-18,22-diphenyl-28-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,36-dioxa-14,16,18,22,24,26,28-heptaza-1,5-diboradecacyclo[21.14.1.15,13.02,21.04,19.06,11.027,38.029,37.030,35.017,39]nonatriaconta-2(21),3,6,8,10,13,15,17(39),19,23(38),24,26,29(37),30,32,34-hexadecaene?

15,25-di(carbazol-9-yl)-18,22-diphenyl-28-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,36-dioxa-14,16,18,22,24,26,28-heptaza-1,5-diboradecacyclo[21.14.1.15,13.02,21.04,19.06,11.027,38.029,37.030,35.017,39]nonatriaconta-2(21),3,6,8,10,13,15,17(39),19,23(38),24,26,29(37),30,32,34-hexadecaene has a molecular weight of 1171.98 g/mol, XLogP of 15.04, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 15,25-di(carbazol-9-yl)-18,22-diphenyl-28-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,36-dioxa-14,16,18,22,24,26,28-heptaza-1,5-diboradecacyclo[21.14.1.15,13.02,21.04,19.06,11.027,38.029,37.030,35.017,39]nonatriaconta-2(21),3,6,8,10,13,15,17(39),19,23(38),24,26,29(37),30,32,34-hexadecaene is sourced from PubChem (CID 164999418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).