11-[3-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]phenyl]-15,21,29-triphenyl-9,11,15,21,29-pentaza-1-boraoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),6,8,12,16,18,20(28),22(27),23,25-dodecaene

C102H66BN7O — CID 164729235

IUPAC11-[3-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]phenyl]-15,21,29-triphenyl-9,11,15,21,29-pentaza-1-boraoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),6,8,12,16,18,20(28),22(27),23,25-dodecaene
SMILES[c-]1n(-c2cccc(Oc3cccc(-n4c5cc6c7c(c5c5cccnc54)N(c4ccccc4)c4cccc5c4B7c4c(cccc4N6c4ccccc4)N5c4ccccc4)c3)c2)c2ccccc2[n+]1-c1c(-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)cccc1-c1cc(-c2ccccc2)cc(-c2ccccc2)c1
InChIInChI=1S/C102H66BN7O/c1-8-30-68(31-9-1)72-58-73(69-32-10-2-11-33-69)61-76(60-72)85-48-26-49-86(77-62-74(70-34-12-3-13-35-70)59-75(63-77)71-36-14-4-15-37-71)100(85)106-67-105(88-51-22-23-52-89(88)106)81-44-24-46-83(64-81)111-84-47-25-45-82(65-84)110-94-66-95-99-101(96(94)87-50-29-57-104-102(87)110)109(80-42-20-7-21-43-80)93-56-28-54-91-98(93)103(99)97-90(107(91)78-38-16-5-17-39-78)53-27-55-92(97)108(95)79-40-18-6-19-41-79/h1-66H
InChIKeyNUEZYHZJGLNRFQ-UHFFFAOYSA-N
MW1416.51 g/mol
LogP23.86
Rot. Bonds14

About 11-[3-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]phenyl]-15,21,29-triphenyl-9,11,15,21,29-pentaza-1-boraoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),6,8,12,16,18,20(28),22(27),23,25-dodecaene

11-[3-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]phenyl]-15,21,29-triphenyl-9,11,15,21,29-pentaza-1-boraoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),6,8,12,16,18,20(28),22(27),23,25-dodecaene (PubChem CID 164729235) has the molecular formula C102H66BN7O and a molecular weight of 1416.51 g/mol. Its IUPAC name is 11-[3-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]phenyl]-15,21,29-triphenyl-9,11,15,21,29-pentaza-1-boraoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),6,8,12,16,18,20(28),22(27),23,25-dodecaene.

Molecular Properties

Compound Name11-[3-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]phenyl]-15,21,29-triphenyl-9,11,15,21,29-pentaza-1-boraoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),6,8,12,16,18,20(28),22(27),23,25-dodecaene
PubChem CID164729235
Molecular FormulaC102H66BN7O
Molecular Weight1416.51 g/mol
Exact Mass1415.54
IUPAC Name11-[3-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]phenyl]-15,21,29-triphenyl-9,11,15,21,29-pentaza-1-boraoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),6,8,12,16,18,20(28),22(27),23,25-dodecaene
SMILES[c-]1n(-c2cccc(Oc3cccc(-n4c5cc6c7c(c5c5cccnc54)N(c4ccccc4)c4cccc5c4B7c4c(cccc4N6c4ccccc4)N5c4ccccc4)c3)c2)c2ccccc2[n+]1-c1c(-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)cccc1-c1cc(-c2ccccc2)cc(-c2ccccc2)c1
InChIInChI=1S/C102H66BN7O/c1-8-30-68(31-9-1)72-58-73(69-32-10-2-11-33-69)61-76(60-72)85-48-26-49-86(77-62-74(70-34-12-3-13-35-70)59-75(63-77)71-36-14-4-15-37-71)100(85)106-67-105(88-51-22-23-52-89(88)106)81-44-24-46-83(64-81)111-84-47-25-45-82(65-84)110-94-66-95-99-101(96(94)87-50-29-57-104-102(87)110)109(80-42-20-7-21-43-80)93-56-28-54-91-98(93)103(99)97-90(107(91)78-38-16-5-17-39-78)53-27-55-92(97)108(95)79-40-18-6-19-41-79/h1-66H
InChIKeyNUEZYHZJGLNRFQ-UHFFFAOYSA-N
XLogP23.86
TPSA45.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms111
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001416.51
LogP ≤ 523.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 11-[3-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]phenyl]-15,21,29-triphenyl-9,11,15,21,29-pentaza-1-boraoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),6,8,12,16,18,20(28),22(27),23,25-dodecaene with MolForge

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Related Compounds

11-[3-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]phenyl]-21-phenyl-15,29-dioxa-9,11,21-triaza-1-boraoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),6,8,12,16,18,20(28),22(27),23,25-dodecaene
CID 164728984
27-[3-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]phenyl]-3-phenyl-20,25,27-triaza-1-borahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-2,4,6,8,10,12,14,16,18,21(26),22,24-dodecaene
CID 166589328
2-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]carbazole
CID 157309979
11-(4-tert-butyl-2-pyridinyl)-15,29-diphenyl-8-[3-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-21-oxa-11,15,29-triaza-1-boraoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),6,8,12,16(28),17,19,22,24,26-dodecaene
CID 164729185
2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-pyrrolidin-1-yl-2-pyridinyl)carbazole
CID 166052925
2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-3-carbazol-9-yl-9-(4-phenoxy-2-pyridinyl)carbazole
CID 166053087
15-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-11-phenyl-8-(2-phenylphenyl)-1,3,9,11-tetraza-8-boratetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,9,12(17),13,15-heptaene
CID 169309490
4-carbazol-9-yl-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole
CID 171610608
20-[2-[2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-6-phenylcarbazol-9-yl]-4-pyridinyl]-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene
CID 166053012
1-[3-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]phenyl]isoquinoline
CID 154594887
6-carbazol-9-yl-9-[4-(2,2-dimethylpropyl)-2-pyridinyl]-2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole
CID 171610200
2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazole
CID 176797781

Frequently Asked Questions

What is the IUPAC name of 11-[3-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]phenyl]-15,21,29-triphenyl-9,11,15,21,29-pentaza-1-boraoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),6,8,12,16,18,20(28),22(27),23,25-dodecaene?
The IUPAC name of 11-[3-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]phenyl]-15,21,29-triphenyl-9,11,15,21,29-pentaza-1-boraoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),6,8,12,16,18,20(28),22(27),23,25-dodecaene (CID 164729235) is 11-[3-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]phenyl]-15,21,29-triphenyl-9,11,15,21,29-pentaza-1-boraoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),6,8,12,16,18,20(28),22(27),23,25-dodecaene.
What is the SMILES notation for 11-[3-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]phenyl]-15,21,29-triphenyl-9,11,15,21,29-pentaza-1-boraoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),6,8,12,16,18,20(28),22(27),23,25-dodecaene?
The canonical SMILES for 11-[3-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]phenyl]-15,21,29-triphenyl-9,11,15,21,29-pentaza-1-boraoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),6,8,12,16,18,20(28),22(27),23,25-dodecaene is [c-]1n(-c2cccc(Oc3cccc(-n4c5cc6c7c(c5c5cccnc54)N(c4ccccc4)c4cccc5c4B7c4c(cccc4N6c4ccccc4)N5c4ccccc4)c3)c2)c2ccccc2[n+]1-c1c(-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)cccc1-c1cc(-c2ccccc2)cc(-c2ccccc2)c1.
What is the InChIKey of 11-[3-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]phenyl]-15,21,29-triphenyl-9,11,15,21,29-pentaza-1-boraoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),6,8,12,16,18,20(28),22(27),23,25-dodecaene?
The InChIKey is NUEZYHZJGLNRFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C102H66BN7O/c1-8-30-68(31-9-1)72-58-73(69-32-10-2-11-33-69)61-76(60-72)85-48-26-49-86(77-62-74(70-34-12-3-13-35-70)59-75(63-77)71-36-14-4-15-37-71)100(85)106-67-105(88-51-22-23-52-89(88)106)81-44-24-46-83(64-81)111-84-47-25-45-82(65-84)110-94-66-95-99-101(96(94)87-50-29-57-104-102(87)110)109(80-42-20-7-21-43-80)93-56-28-54-91-98(93)103(99)97-90(107(91)78-38-16-5-17-39-78)53-27-55-92(97)108(95)79-40-18-6-19-41-79/h1-66H.
What are the key properties of 11-[3-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]phenyl]-15,21,29-triphenyl-9,11,15,21,29-pentaza-1-boraoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),6,8,12,16,18,20(28),22(27),23,25-dodecaene?
11-[3-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]phenyl]-15,21,29-triphenyl-9,11,15,21,29-pentaza-1-boraoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),6,8,12,16,18,20(28),22(27),23,25-dodecaene has a molecular weight of 1416.51 g/mol, XLogP of 23.86, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[3-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]phenyl]-15,21,29-triphenyl-9,11,15,21,29-pentaza-1-boraoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),6,8,12,16,18,20(28),22(27),23,25-dodecaene is sourced from PubChem (CID 164729235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).