13-[4-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene;2-[3-bromo-5-(1-phenylbenzimidazol-2-yl)phenyl]-1-phenylbenzimidazole;13-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene

C124H86BBrN10O2 — CID 158208115

IUPAC13-[4-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene;2-[3-bromo-5-(1-phenylbenzimidazol-2-yl)phenyl]-1-phenylbenzimidazole;13-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene
SMILESBrc1cc(-c2nc3ccccc3n2-c2ccccc2)cc(-c2nc3ccccc3n2-c2ccccc2)c1.CC1(C)OB(c2ccc(-c3c4ccc5ccccc5c4nc4c3ccc3ccccc34)cc2)OC1(C)C.c1ccc(-n2c(-c3cc(-c4ccc(-c5c6ccc7ccccc7c6nc6c5ccc5ccccc56)cc4)cc(-c4nc5ccccc5n4-c4ccccc4)c3)nc3ccccc32)cc1
InChIInChI=1S/C59H37N5.C33H28BNO2.C32H21BrN4/c1-3-17-45(18-4-1)63-53-25-13-11-23-51(53)60-58(63)43-35-42(36-44(37-43)59-61-52-24-12-14-26-54(52)64(59)46-19-5-2-6-20-46)38-27-29-41(30-28-38)55-49-33-31-39-15-7-9-21-47(39)56(49)62-57-48-22-10-8-16-40(48)32-34-50(55)57;1-32(2)33(3,4)37-34(36-32)24-17-13-23(14-18-24)29-27-19-15-21-9-5-7-11-25(21)30(27)35-31-26-12-8-6-10-22(26)16-20-28(29)31;33-24-20-22(31-34-27-15-7-9-17-29(27)36(31)25-11-3-1-4-12-25)19-23(21-24)32-35-28-16-8-10-18-30(28)37(32)26-13-5-2-6-14-26/h1-37H;5-20H,1-4H3;1-21H
InChIKeyGBSWZDMQCJMPAW-UHFFFAOYSA-N
MW1838.84 g/mol
LogP31.16
Rot. Bonds12

About 13-[4-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene;2-[3-bromo-5-(1-phenylbenzimidazol-2-yl)phenyl]-1-phenylbenzimidazole;13-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene

13-[4-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene;2-[3-bromo-5-(1-phenylbenzimidazol-2-yl)phenyl]-1-phenylbenzimidazole;13-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene (PubChem CID 158208115) has the molecular formula C124H86BBrN10O2 and a molecular weight of 1838.84 g/mol. Its IUPAC name is 13-[4-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene;2-[3-bromo-5-(1-phenylbenzimidazol-2-yl)phenyl]-1-phenylbenzimidazole;13-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene.

Molecular Properties

Compound Name13-[4-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene;2-[3-bromo-5-(1-phenylbenzimidazol-2-yl)phenyl]-1-phenylbenzimidazole;13-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene
PubChem CID158208115
Molecular FormulaC124H86BBrN10O2
Molecular Weight1838.84 g/mol
Exact Mass1836.62
IUPAC Name13-[4-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene;2-[3-bromo-5-(1-phenylbenzimidazol-2-yl)phenyl]-1-phenylbenzimidazole;13-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene
SMILESBrc1cc(-c2nc3ccccc3n2-c2ccccc2)cc(-c2nc3ccccc3n2-c2ccccc2)c1.CC1(C)OB(c2ccc(-c3c4ccc5ccccc5c4nc4c3ccc3ccccc34)cc2)OC1(C)C.c1ccc(-n2c(-c3cc(-c4ccc(-c5c6ccc7ccccc7c6nc6c5ccc5ccccc56)cc4)cc(-c4nc5ccccc5n4-c4ccccc4)c3)nc3ccccc32)cc1
InChIInChI=1S/C59H37N5.C33H28BNO2.C32H21BrN4/c1-3-17-45(18-4-1)63-53-25-13-11-23-51(53)60-58(63)43-35-42(36-44(37-43)59-61-52-24-12-14-26-54(52)64(59)46-19-5-2-6-20-46)38-27-29-41(30-28-38)55-49-33-31-39-15-7-9-21-47(39)56(49)62-57-48-22-10-8-16-40(48)32-34-50(55)57;1-32(2)33(3,4)37-34(36-32)24-17-13-23(14-18-24)29-27-19-15-21-9-5-7-11-25(21)30(27)35-31-26-12-8-6-10-22(26)16-20-28(29)31;33-24-20-22(31-34-27-15-7-9-17-29(27)36(31)25-11-3-1-4-12-25)19-23(21-24)32-35-28-16-8-10-18-30(28)37(32)26-13-5-2-6-14-26/h1-37H;5-20H,1-4H3;1-21H
InChIKeyGBSWZDMQCJMPAW-UHFFFAOYSA-N
XLogP31.16
TPSA115.52 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms138
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001838.84
LogP ≤ 531.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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'}

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Frequently Asked Questions

What is the IUPAC name of 13-[4-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene;2-[3-bromo-5-(1-phenylbenzimidazol-2-yl)phenyl]-1-phenylbenzimidazole;13-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene?
The IUPAC name of 13-[4-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene;2-[3-bromo-5-(1-phenylbenzimidazol-2-yl)phenyl]-1-phenylbenzimidazole;13-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene (CID 158208115) is 13-[4-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene;2-[3-bromo-5-(1-phenylbenzimidazol-2-yl)phenyl]-1-phenylbenzimidazole;13-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene.
What is the SMILES notation for 13-[4-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene;2-[3-bromo-5-(1-phenylbenzimidazol-2-yl)phenyl]-1-phenylbenzimidazole;13-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene?
The canonical SMILES for 13-[4-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene;2-[3-bromo-5-(1-phenylbenzimidazol-2-yl)phenyl]-1-phenylbenzimidazole;13-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene is Brc1cc(-c2nc3ccccc3n2-c2ccccc2)cc(-c2nc3ccccc3n2-c2ccccc2)c1.CC1(C)OB(c2ccc(-c3c4ccc5ccccc5c4nc4c3ccc3ccccc34)cc2)OC1(C)C.c1ccc(-n2c(-c3cc(-c4ccc(-c5c6ccc7ccccc7c6nc6c5ccc5ccccc56)cc4)cc(-c4nc5ccccc5n4-c4ccccc4)c3)nc3ccccc32)cc1.
What is the InChIKey of 13-[4-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene;2-[3-bromo-5-(1-phenylbenzimidazol-2-yl)phenyl]-1-phenylbenzimidazole;13-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene?
The InChIKey is GBSWZDMQCJMPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H37N5.C33H28BNO2.C32H21BrN4/c1-3-17-45(18-4-1)63-53-25-13-11-23-51(53)60-58(63)43-35-42(36-44(37-43)59-61-52-24-12-14-26-54(52)64(59)46-19-5-2-6-20-46)38-27-29-41(30-28-38)55-49-33-31-39-15-7-9-21-47(39)56(49)62-57-48-22-10-8-16-40(48)32-34-50(55)57;1-32(2)33(3,4)37-34(36-32)24-17-13-23(14-18-24)29-27-19-15-21-9-5-7-11-25(21)30(27)35-31-26-12-8-6-10-22(26)16-20-28(29)31;33-24-20-22(31-34-27-15-7-9-17-29(27)36(31)25-11-3-1-4-12-25)19-23(21-24)32-35-28-16-8-10-18-30(28)37(32)26-13-5-2-6-14-26/h1-37H;5-20H,1-4H3;1-21H.
What are the key properties of 13-[4-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene;2-[3-bromo-5-(1-phenylbenzimidazol-2-yl)phenyl]-1-phenylbenzimidazole;13-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene?
13-[4-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene;2-[3-bromo-5-(1-phenylbenzimidazol-2-yl)phenyl]-1-phenylbenzimidazole;13-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene has a molecular weight of 1838.84 g/mol, XLogP of 31.16, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[4-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene;2-[3-bromo-5-(1-phenylbenzimidazol-2-yl)phenyl]-1-phenylbenzimidazole;13-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene is sourced from PubChem (CID 158208115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).