[4-(4-benzo[c]acridin-5-ylnaphthalen-1-yl)-2,3,5,6-tetramethylphenyl]-bis(2,4,6-trimethylphenyl)borane

C55H50BN — CID 140836737

IUPAC[4-(4-benzo[c]acridin-5-ylnaphthalen-1-yl)-2,3,5,6-tetramethylphenyl]-bis(2,4,6-trimethylphenyl)borane
SMILESCc1cc(C)c(B(c2c(C)cc(C)cc2C)c2c(C)c(C)c(-c3ccc(-c4cc5cc6ccccc6nc5c5ccccc45)c4ccccc34)c(C)c2C)c(C)c1
InChIInChI=1S/C55H50BN/c1-31-25-33(3)52(34(4)26-31)56(53-35(5)27-32(2)28-36(53)6)54-39(9)37(7)51(38(8)40(54)10)47-24-23-46(43-18-12-13-19-44(43)47)49-30-42-29-41-17-11-16-22-50(41)57-55(42)48-21-15-14-20-45(48)49/h11-30H,1-10H3
InChIKeyZCSIQNLSCXGSKG-UHFFFAOYSA-N
MW735.82 g/mol
LogP12.63
Rot. Bonds5

About [4-(4-benzo[c]acridin-5-ylnaphthalen-1-yl)-2,3,5,6-tetramethylphenyl]-bis(2,4,6-trimethylphenyl)borane

[4-(4-benzo[c]acridin-5-ylnaphthalen-1-yl)-2,3,5,6-tetramethylphenyl]-bis(2,4,6-trimethylphenyl)borane (PubChem CID 140836737) has the molecular formula C55H50BN and a molecular weight of 735.82 g/mol. Its IUPAC name is [4-(4-benzo[c]acridin-5-ylnaphthalen-1-yl)-2,3,5,6-tetramethylphenyl]-bis(2,4,6-trimethylphenyl)borane.

Molecular Properties

Compound Name[4-(4-benzo[c]acridin-5-ylnaphthalen-1-yl)-2,3,5,6-tetramethylphenyl]-bis(2,4,6-trimethylphenyl)borane
PubChem CID140836737
Molecular FormulaC55H50BN
Molecular Weight735.82 g/mol
Exact Mass735.40
IUPAC Name[4-(4-benzo[c]acridin-5-ylnaphthalen-1-yl)-2,3,5,6-tetramethylphenyl]-bis(2,4,6-trimethylphenyl)borane
SMILESCc1cc(C)c(B(c2c(C)cc(C)cc2C)c2c(C)c(C)c(-c3ccc(-c4cc5cc6ccccc6nc5c5ccccc45)c4ccccc34)c(C)c2C)c(C)c1
InChIInChI=1S/C55H50BN/c1-31-25-33(3)52(34(4)26-31)56(53-35(5)27-32(2)28-36(53)6)54-39(9)37(7)51(38(8)40(54)10)47-24-23-46(43-18-12-13-19-44(43)47)49-30-42-29-41-17-11-16-22-50(41)57-55(42)48-21-15-14-20-45(48)49/h11-30H,1-10H3
InChIKeyZCSIQNLSCXGSKG-UHFFFAOYSA-N
XLogP12.63
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.82
LogP ≤ 512.63
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_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

[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-(4-carbazol-9-ylphenyl)-2,3,5,6-tetramethylphenyl]-bis(2,4,6-trimethylphenyl)borane
CID 143123585
5,7-dimethylphenanthro[9,10-b]quinoxaline
CID 165358551
[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-bis(2,4,6-trimethylphenyl)borane
CID 23115800
6,11-bis(2,4-dimethylphenyl)benzo[b]phenazine;6,11-bis(3,5-dimethylphenyl)benzo[b]phenazine
CID 165053841
4-[10-bis(2,4,6-trimethylphenyl)boranylanthracen-9-yl]-N-phenylaniline
CID 101137265
4-methylbenzo[b][1,6]naphthyridine
CID 144676863
3-methylacridin-4-ol
CID 89346727
acridine;ethane
CID 123684759
2,4-dimethyl-12-phenylquinolino[2,3-b]quinoline
CID 139231055
acridine
CID 21226281
4-methylacridin-3-ol
CID 135711163

Frequently Asked Questions

What is the IUPAC name of [4-(4-benzo[c]acridin-5-ylnaphthalen-1-yl)-2,3,5,6-tetramethylphenyl]-bis(2,4,6-trimethylphenyl)borane?
The IUPAC name of [4-(4-benzo[c]acridin-5-ylnaphthalen-1-yl)-2,3,5,6-tetramethylphenyl]-bis(2,4,6-trimethylphenyl)borane (CID 140836737) is [4-(4-benzo[c]acridin-5-ylnaphthalen-1-yl)-2,3,5,6-tetramethylphenyl]-bis(2,4,6-trimethylphenyl)borane.
What is the SMILES notation for [4-(4-benzo[c]acridin-5-ylnaphthalen-1-yl)-2,3,5,6-tetramethylphenyl]-bis(2,4,6-trimethylphenyl)borane?
The canonical SMILES for [4-(4-benzo[c]acridin-5-ylnaphthalen-1-yl)-2,3,5,6-tetramethylphenyl]-bis(2,4,6-trimethylphenyl)borane is Cc1cc(C)c(B(c2c(C)cc(C)cc2C)c2c(C)c(C)c(-c3ccc(-c4cc5cc6ccccc6nc5c5ccccc45)c4ccccc34)c(C)c2C)c(C)c1.
What is the InChIKey of [4-(4-benzo[c]acridin-5-ylnaphthalen-1-yl)-2,3,5,6-tetramethylphenyl]-bis(2,4,6-trimethylphenyl)borane?
The InChIKey is ZCSIQNLSCXGSKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H50BN/c1-31-25-33(3)52(34(4)26-31)56(53-35(5)27-32(2)28-36(53)6)54-39(9)37(7)51(38(8)40(54)10)47-24-23-46(43-18-12-13-19-44(43)47)49-30-42-29-41-17-11-16-22-50(41)57-55(42)48-21-15-14-20-45(48)49/h11-30H,1-10H3.
What are the key properties of [4-(4-benzo[c]acridin-5-ylnaphthalen-1-yl)-2,3,5,6-tetramethylphenyl]-bis(2,4,6-trimethylphenyl)borane?
[4-(4-benzo[c]acridin-5-ylnaphthalen-1-yl)-2,3,5,6-tetramethylphenyl]-bis(2,4,6-trimethylphenyl)borane has a molecular weight of 735.82 g/mol, XLogP of 12.63, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-benzo[c]acridin-5-ylnaphthalen-1-yl)-2,3,5,6-tetramethylphenyl]-bis(2,4,6-trimethylphenyl)borane is sourced from PubChem (CID 140836737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).