[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-bis(2,4,6-trimethylphenyl)borane

C48H41B — CID 23115800

IUPAC[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-bis(2,4,6-trimethylphenyl)borane
SMILESCc1cc(C)c(B(c2c(C)cc(C)cc2C)c2ccc(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)c3ccccc23)c(C)c1
InChIInChI=1S/C48H41B/c1-30-26-32(3)47(33(4)27-30)49(48-34(5)28-31(2)29-35(48)6)44-25-24-43(37-18-10-11-19-38(37)44)46-41-22-14-12-20-39(41)45(36-16-8-7-9-17-36)40-21-13-15-23-42(40)46/h7-29H,1-6H3
InChIKeyGEBXMINWOSFAEB-UHFFFAOYSA-N
MW628.67 g/mol
LogP10.85
Rot. Bonds5

About [4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-bis(2,4,6-trimethylphenyl)borane

[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-bis(2,4,6-trimethylphenyl)borane (PubChem CID 23115800) has the molecular formula C48H41B and a molecular weight of 628.67 g/mol. Its IUPAC name is [4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-bis(2,4,6-trimethylphenyl)borane.

Molecular Properties

Compound Name[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-bis(2,4,6-trimethylphenyl)borane
PubChem CID23115800
Molecular FormulaC48H41B
Molecular Weight628.67 g/mol
Exact Mass628.33
IUPAC Name[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-bis(2,4,6-trimethylphenyl)borane
SMILESCc1cc(C)c(B(c2c(C)cc(C)cc2C)c2ccc(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)c3ccccc23)c(C)c1
InChIInChI=1S/C48H41B/c1-30-26-32(3)47(33(4)27-30)49(48-34(5)28-31(2)29-35(48)6)44-25-24-43(37-18-10-11-19-38(37)44)46-41-22-14-12-20-39(41)45(36-16-8-7-9-17-36)40-21-13-15-23-42(40)46/h7-29H,1-6H3
InChIKeyGEBXMINWOSFAEB-UHFFFAOYSA-N
XLogP10.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.67
LogP ≤ 510.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

4-[10-bis(2,4,6-trimethylphenyl)boranylanthracen-9-yl]-N-phenylaniline
CID 101137265
9-(4-methylphenyl)-10-(4-phenylnaphthalen-1-yl)anthracene
CID 123303809
9-(3-methyl-4-phenylnaphthalen-1-yl)-10-phenylanthracene
CID 140762183
ethane;(8-methyl-6-phenylpyren-1-yl)-bis(2,4,6-trimethylphenyl)borane
CID 143594205
[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
9-(3,5-dimethylphenyl)-10-phenylanthracene
CID 170561654
9-phenyl-10-[4-(6-phenylnaphthalen-2-yl)naphthalen-1-yl]anthracene
CID 142699645
N-[4-bis(2,4,6-trimethylphenyl)boranylnaphthalen-1-yl]-N-(1-phenylnaphthalen-2-yl)pyrazin-2-amine
CID 177074151
9-(4-methylphenyl)-10-phenylanthracene
CID 631292
9-phenyl-10-[4-[6-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]naphthalen-2-yl]phenyl]anthracene;9-phenyl-10-[4-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]phenyl]anthracene;9-phenyl-10-[4-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]phenyl]anthracene;9-phenyl-10-[4-[4-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]phenyl]phenyl]anthracene;9-phenyl-10-[4-[4-[4-(10-phenylanthracen-9-yl)phenyl]naphthalen-1-yl]phenyl]anthracene;9-phenyl-10-[4-[6-[4-(10-phenylanthracen-9-yl)phenyl]naphthalen-2-yl]phenyl]anthracene
CID 159018384
[4-[28-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-5,5,21,21-tetramethyl-12-nonacyclo[23.7.1.19,13.02,24.04,22.06,20.08,18.029,33.017,34]tetratriaconta-1(32),2,4(22),6(20),7,9(34),10,12,14,16,18,23,25(33),26,28,30-hexadecaenyl]phenyl]-bis(2,4,6-trimethylphenyl)borane;[28-bis(2,4,6-trimethylphenyl)boranyl-5,5,21,21-tetramethyl-12-nonacyclo[23.7.1.19,13.02,24.04,22.06,20.08,18.029,33.017,34]tetratriaconta-1(32),2,4(22),6(20),7,9(34),10,12,14,16,18,23,25(33),26,28,30-hexadecaenyl]-bis(2,4,6-trimethylphenyl)borane;5,5,30,30-tetraethyl-14,21,39,46-tetrakis(4-methylphenyl)pentadecacyclo[35.13.2.29,12.02,33.04,31.06,29.08,27.010,26.011,23.013,22.015,20.034,51.038,47.040,45.048,52]tetrapentaconta-1(51),2,4(31),6(29),7,9,11,13,15,17,19,21,23,25,27,32,34,36,38,40,42,44,46,48(52),49,53-hexacosaene;5,5,30,30-tetramethyl-14,21,39,46-tetraphenylpentadecacyclo[35.13.2.29,12.02,33.04,31.06,29.08,27.010,26.011,23.013,22.015,20.034,51.038,47.040,45.048,52]tetrapentaconta-1(51),2,4(31),6(29),7,9,11,13,15,17,19,21,23,25,27,32,34,36,38,40,42,44,46,48(52),49,53-hexacosaene
CID 159880214
9-(4-phenylnaphthalen-1-yl)-10-(4-phenylphenyl)anthracene
CID 123739520

Frequently Asked Questions

What is the IUPAC name of [4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-bis(2,4,6-trimethylphenyl)borane?
The IUPAC name of [4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-bis(2,4,6-trimethylphenyl)borane (CID 23115800) is [4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-bis(2,4,6-trimethylphenyl)borane.
What is the SMILES notation for [4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-bis(2,4,6-trimethylphenyl)borane?
The canonical SMILES for [4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-bis(2,4,6-trimethylphenyl)borane is Cc1cc(C)c(B(c2c(C)cc(C)cc2C)c2ccc(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)c3ccccc23)c(C)c1.
What is the InChIKey of [4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-bis(2,4,6-trimethylphenyl)borane?
The InChIKey is GEBXMINWOSFAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H41B/c1-30-26-32(3)47(33(4)27-30)49(48-34(5)28-31(2)29-35(48)6)44-25-24-43(37-18-10-11-19-38(37)44)46-41-22-14-12-20-39(41)45(36-16-8-7-9-17-36)40-21-13-15-23-42(40)46/h7-29H,1-6H3.
What are the key properties of [4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-bis(2,4,6-trimethylphenyl)borane?
[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-bis(2,4,6-trimethylphenyl)borane has a molecular weight of 628.67 g/mol, XLogP of 10.85, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-bis(2,4,6-trimethylphenyl)borane is sourced from PubChem (CID 23115800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).