[7-(12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)triphenylen-2-yl]-bis(2,4,6-trimethylphenyl)borane

C56H44BN — CID 145009381

IUPAC[7-(12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)triphenylen-2-yl]-bis(2,4,6-trimethylphenyl)borane
SMILESCc1cc(C)c(B(c2ccc3c4ccc(-n5c6c7ccccc7ccc6c6ccc7ccccc7c65)cc4c4ccccc4c3c2)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C56H44BN/c1-33-27-35(3)53(36(4)28-33)57(54-37(5)29-34(2)30-38(54)6)41-21-25-47-48-26-22-42(32-52(48)46-18-12-11-17-45(46)51(47)31-41)58-55-43-15-9-7-13-39(43)19-23-49(55)50-24-20-40-14-8-10-16-44(40)56(50)58/h7-32H,1-6H3
InChIKeyIZCPKZVDYDQVKC-UHFFFAOYSA-N
MW741.79 g/mol
LogP12.92
Rot. Bonds4

About [7-(12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)triphenylen-2-yl]-bis(2,4,6-trimethylphenyl)borane

[7-(12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)triphenylen-2-yl]-bis(2,4,6-trimethylphenyl)borane (PubChem CID 145009381) has the molecular formula C56H44BN and a molecular weight of 741.79 g/mol. Its IUPAC name is [7-(12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)triphenylen-2-yl]-bis(2,4,6-trimethylphenyl)borane.

Molecular Properties

Compound Name[7-(12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)triphenylen-2-yl]-bis(2,4,6-trimethylphenyl)borane
PubChem CID145009381
Molecular FormulaC56H44BN
Molecular Weight741.79 g/mol
Exact Mass741.36
IUPAC Name[7-(12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)triphenylen-2-yl]-bis(2,4,6-trimethylphenyl)borane
SMILESCc1cc(C)c(B(c2ccc3c4ccc(-n5c6c7ccccc7ccc6c6ccc7ccccc7c65)cc4c4ccccc4c3c2)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C56H44BN/c1-33-27-35(3)53(36(4)28-33)57(54-37(5)29-34(2)30-38(54)6)41-21-25-47-48-26-22-42(32-52(48)46-18-12-11-17-45(46)51(47)31-41)58-55-43-15-9-7-13-39(43)19-23-49(55)50-24-20-40-14-8-10-16-44(40)56(50)58/h7-32H,1-6H3
InChIKeyIZCPKZVDYDQVKC-UHFFFAOYSA-N
XLogP12.92
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.79
LogP ≤ 512.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze [7-(12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)triphenylen-2-yl]-bis(2,4,6-trimethylphenyl)borane with MolForge

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Related Compounds

bis(2,4,6-trimethylphenyl)-(9,18,27-triphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12,14,16,21,23,25-dodecaen-5-yl)borane
CID 163685740
[4-[3-(9-dibenzoselenophen-2-ylcarbazol-3-yl)carbazol-9-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane
CID 169051961
bis(1,3-dimethylnaphthalen-2-yl)-(11,12-diphenylindolo[2,3-a]carbazol-3-yl)borane
CID 123468655
19,28-dinaphthalen-2-yl-19,28-diazanonacyclo[25.11.0.02,7.08,20.09,18.012,17.021,26.029,38.030,35]octatriaconta-1(27),2,4,6,8(20),9(18),10,12,14,16,21,23,25,29(38),30,32,34,36-octadecaene
CID 145241599
[3-[3,8-ditert-butyl-11-(9-phenylcarbazol-3-yl)indolo[2,3-a]carbazol-12-yl]phenyl]-[3-[2,9-ditert-butyl-5-(9-phenylcarbazol-3-yl)indolo[3,2-c]carbazol-12-yl]phenyl]-(2,4,6-trimethylphenyl)borane
CID 161458348
[10-bis[10-bis(2,4,6-trimethylphenyl)boranylanthracen-9-yl]boranylanthracen-9-yl]-bis[10-bis(2,4,6-trimethylphenyl)boranylanthracen-9-yl]borane
CID 102241957
[4-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-bis(2,4,6-trimethylphenyl)borane
CID 155761861
[4-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]-bis(2,4,6-trimethylphenyl)borane
CID 155761815
[4-[2-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-11,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,12,14,16-octaen-9-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane
CID 59211458
phenyl-[9-[3-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]carbazol-2-yl]-[9-[3-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]carbazol-3-yl]borane
CID 162187061
(4-benzo[k]phenanthridin-6-ylphenyl)-bis(2,6-dimethylphenyl)borane
CID 164784193
2-benzo[a]carbazol-11-yl-5-[6-(3-naphthalen-1-ylquinoxalin-2-yl)naphthalen-1-yl]benzo[b]carbazole;2-benzo[a]carbazol-11-yl-5-[6-(3-triphenylen-2-ylquinoxalin-2-yl)naphthalen-1-yl]benzo[b]carbazole
CID 159658375

Frequently Asked Questions

What is the IUPAC name of [7-(12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)triphenylen-2-yl]-bis(2,4,6-trimethylphenyl)borane?
The IUPAC name of [7-(12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)triphenylen-2-yl]-bis(2,4,6-trimethylphenyl)borane (CID 145009381) is [7-(12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)triphenylen-2-yl]-bis(2,4,6-trimethylphenyl)borane.
What is the SMILES notation for [7-(12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)triphenylen-2-yl]-bis(2,4,6-trimethylphenyl)borane?
The canonical SMILES for [7-(12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)triphenylen-2-yl]-bis(2,4,6-trimethylphenyl)borane is Cc1cc(C)c(B(c2ccc3c4ccc(-n5c6c7ccccc7ccc6c6ccc7ccccc7c65)cc4c4ccccc4c3c2)c2c(C)cc(C)cc2C)c(C)c1.
What is the InChIKey of [7-(12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)triphenylen-2-yl]-bis(2,4,6-trimethylphenyl)borane?
The InChIKey is IZCPKZVDYDQVKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H44BN/c1-33-27-35(3)53(36(4)28-33)57(54-37(5)29-34(2)30-38(54)6)41-21-25-47-48-26-22-42(32-52(48)46-18-12-11-17-45(46)51(47)31-41)58-55-43-15-9-7-13-39(43)19-23-49(55)50-24-20-40-14-8-10-16-44(40)56(50)58/h7-32H,1-6H3.
What are the key properties of [7-(12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)triphenylen-2-yl]-bis(2,4,6-trimethylphenyl)borane?
[7-(12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)triphenylen-2-yl]-bis(2,4,6-trimethylphenyl)borane has a molecular weight of 741.79 g/mol, XLogP of 12.92, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)triphenylen-2-yl]-bis(2,4,6-trimethylphenyl)borane is sourced from PubChem (CID 145009381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).