2,3,7,8-tetrachloro-5,10-bis(2,4,6-trimethylphenyl)boranthrene

C30H26B2Cl4 — CID 139122396

IUPAC2,3,7,8-tetrachloro-5,10-bis(2,4,6-trimethylphenyl)boranthrene
SMILESCc1cc(C)c(B2c3cc(Cl)c(Cl)cc3B(c3c(C)cc(C)cc3C)c3cc(Cl)c(Cl)cc32)c(C)c1
InChIInChI=1S/C30H26B2Cl4/c1-15-7-17(3)29(18(4)8-15)31-21-11-25(33)27(35)13-23(21)32(24-14-28(36)26(34)12-22(24)31)30-19(5)9-16(2)10-20(30)6/h7-14H,1-6H3
InChIKeyVFQAYVRXDNLROR-UHFFFAOYSA-N
MW549.97 g/mol
LogP5.50
Rot. Bonds2

About 2,3,7,8-tetrachloro-5,10-bis(2,4,6-trimethylphenyl)boranthrene

2,3,7,8-tetrachloro-5,10-bis(2,4,6-trimethylphenyl)boranthrene (PubChem CID 139122396) has the molecular formula C30H26B2Cl4 and a molecular weight of 549.97 g/mol. Its IUPAC name is 2,3,7,8-tetrachloro-5,10-bis(2,4,6-trimethylphenyl)boranthrene.

Molecular Properties

Compound Name2,3,7,8-tetrachloro-5,10-bis(2,4,6-trimethylphenyl)boranthrene
PubChem CID139122396
Molecular FormulaC30H26B2Cl4
Molecular Weight549.97 g/mol
Exact Mass548.10
IUPAC Name2,3,7,8-tetrachloro-5,10-bis(2,4,6-trimethylphenyl)boranthrene
SMILESCc1cc(C)c(B2c3cc(Cl)c(Cl)cc3B(c3c(C)cc(C)cc3C)c3cc(Cl)c(Cl)cc32)c(C)c1
InChIInChI=1S/C30H26B2Cl4/c1-15-7-17(3)29(18(4)8-15)31-21-11-25(33)27(35)13-23(21)32(24-14-28(36)26(34)12-22(24)31)30-19(5)9-16(2)10-20(30)6/h7-14H,1-6H3
InChIKeyVFQAYVRXDNLROR-UHFFFAOYSA-N
XLogP5.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.97
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,7,8-tetrachloro-5,10-bis(2,4,6-trimethylphenyl)boranthrene?
The IUPAC name of 2,3,7,8-tetrachloro-5,10-bis(2,4,6-trimethylphenyl)boranthrene (CID 139122396) is 2,3,7,8-tetrachloro-5,10-bis(2,4,6-trimethylphenyl)boranthrene.
What is the SMILES notation for 2,3,7,8-tetrachloro-5,10-bis(2,4,6-trimethylphenyl)boranthrene?
The canonical SMILES for 2,3,7,8-tetrachloro-5,10-bis(2,4,6-trimethylphenyl)boranthrene is Cc1cc(C)c(B2c3cc(Cl)c(Cl)cc3B(c3c(C)cc(C)cc3C)c3cc(Cl)c(Cl)cc32)c(C)c1.
What is the InChIKey of 2,3,7,8-tetrachloro-5,10-bis(2,4,6-trimethylphenyl)boranthrene?
The InChIKey is VFQAYVRXDNLROR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26B2Cl4/c1-15-7-17(3)29(18(4)8-15)31-21-11-25(33)27(35)13-23(21)32(24-14-28(36)26(34)12-22(24)31)30-19(5)9-16(2)10-20(30)6/h7-14H,1-6H3.
What are the key properties of 2,3,7,8-tetrachloro-5,10-bis(2,4,6-trimethylphenyl)boranthrene?
2,3,7,8-tetrachloro-5,10-bis(2,4,6-trimethylphenyl)boranthrene has a molecular weight of 549.97 g/mol, XLogP of 5.50, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,7,8-tetrachloro-5,10-bis(2,4,6-trimethylphenyl)boranthrene is sourced from PubChem (CID 139122396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).