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

C60H48BN3 — CID 163685740

IUPACbis(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
SMILESCc1cc(C)c(B(c2ccc3c(c2)c2c4c(c5ccccc5n4-c4ccccc4)c4c(c5ccccc5n4-c4ccccc4)c2n3-c2ccccc2)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C60H48BN3/c1-37-32-39(3)56(40(4)33-37)61(57-41(5)34-38(2)35-42(57)6)43-30-31-52-49(36-43)55-59-53(48-27-17-19-29-51(48)63(59)45-22-12-8-13-23-45)58-54(60(55)64(52)46-24-14-9-15-25-46)47-26-16-18-28-50(47)62(58)44-20-10-7-11-21-44/h7-36H,1-6H3
InChIKeyPQMFNILCOOVKPF-UHFFFAOYSA-N
MW821.88 g/mol
LogP13.34
Rot. Bonds6

About 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

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 (PubChem CID 163685740) has the molecular formula C60H48BN3 and a molecular weight of 821.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebis(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
PubChem CID163685740
Molecular FormulaC60H48BN3
Molecular Weight821.88 g/mol
Exact Mass821.39
IUPAC Namebis(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
SMILESCc1cc(C)c(B(c2ccc3c(c2)c2c4c(c5ccccc5n4-c4ccccc4)c4c(c5ccccc5n4-c4ccccc4)c2n3-c2ccccc2)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C60H48BN3/c1-37-32-39(3)56(40(4)33-37)61(57-41(5)34-38(2)35-42(57)6)43-30-31-52-49(36-43)55-59-53(48-27-17-19-29-51(48)63(59)45-22-12-8-13-23-45)58-54(60(55)64(52)46-24-14-9-15-25-46)47-26-16-18-28-50(47)62(58)44-20-10-7-11-21-44/h7-36H,1-6H3
InChIKeyPQMFNILCOOVKPF-UHFFFAOYSA-N
XLogP13.34
TPSA14.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.88
LogP ≤ 513.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(1,3-dimethylnaphthalen-2-yl)-(11,12-diphenylindolo[2,3-a]carbazol-3-yl)borane
CID 123468655
[4-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-bis(2,4,6-trimethylphenyl)borane
CID 155761861
[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
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-[3-(9-dibenzoselenophen-2-ylcarbazol-3-yl)carbazol-9-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane
CID 169051961
[4-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]-bis(2,4,6-trimethylphenyl)borane
CID 155761815
[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
[6-[4-[3-(4-diphenylphosphorylphenyl)-1-adamantyl]phenyl]-9-phenylcarbazol-3-yl]-bis(2,4,6-trimethylphenyl)borane
CID 140705244
[12-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenylindolo[2,3-a]carbazol-3-yl]-diphenylborane
CID 123178627
[4-(4-carbazol-9-ylphenyl)-2,3,5,6-tetramethylphenyl]-bis(2,4,6-trimethylphenyl)borane
CID 143123585
7-methyl-5,12-diphenyl-9-(12-phenylindolo[3,2-c]carbazol-5-yl)indolo[3,2-a]carbazole
CID 134598134
dioxido-(9-phenylcarbazol-3-yl)borane
CID 86629095

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C)c(B(c2ccc3c(c2)c2c4c(c5ccccc5n4-c4ccccc4)c4c(c5ccccc5n4-c4ccccc4)c2n3-c2ccccc2)c2c(C)cc(C)cc2C)c(C)c1.
What is the InChIKey of 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?
The InChIKey is PQMFNILCOOVKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H48BN3/c1-37-32-39(3)56(40(4)33-37)61(57-41(5)34-38(2)35-42(57)6)43-30-31-52-49(36-43)55-59-53(48-27-17-19-29-51(48)63(59)45-22-12-8-13-23-45)58-54(60(55)64(52)46-24-14-9-15-25-46)47-26-16-18-28-50(47)62(58)44-20-10-7-11-21-44/h7-36H,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 821.88 g/mol, XLogP of 13.34, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163685740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).