3,6-dibromo-9-triphenylen-2-ylcarbazole

C30H17Br2N — CID 89492331

IUPAC3,6-dibromo-9-triphenylen-2-ylcarbazole
SMILESBrc1ccc2c(c1)c1cc(Br)ccc1n2-c1ccc2c3ccccc3c3ccccc3c2c1
InChIInChI=1S/C30H17Br2N/c31-18-9-13-29-27(15-18)28-16-19(32)10-14-30(28)33(29)20-11-12-25-23-7-2-1-5-21(23)22-6-3-4-8-24(22)26(25)17-20/h1-17H
InChIKeySXVSFEPJEUWLCL-UHFFFAOYSA-N
MW551.28 g/mol
LogP9.77
Rot. Bonds1

About 3,6-dibromo-9-triphenylen-2-ylcarbazole

3,6-dibromo-9-triphenylen-2-ylcarbazole (PubChem CID 89492331) has the molecular formula C30H17Br2N and a molecular weight of 551.28 g/mol. Its IUPAC name is 3,6-dibromo-9-triphenylen-2-ylcarbazole.

Molecular Properties

Compound Name3,6-dibromo-9-triphenylen-2-ylcarbazole
PubChem CID89492331
Molecular FormulaC30H17Br2N
Molecular Weight551.28 g/mol
Exact Mass548.97
IUPAC Name3,6-dibromo-9-triphenylen-2-ylcarbazole
SMILESBrc1ccc2c(c1)c1cc(Br)ccc1n2-c1ccc2c3ccccc3c3ccccc3c2c1
InChIInChI=1S/C30H17Br2N/c31-18-9-13-29-27(15-18)28-16-19(32)10-14-30(28)33(29)20-11-12-25-23-7-2-1-5-21(23)22-6-3-4-8-24(22)26(25)17-20/h1-17H
InChIKeySXVSFEPJEUWLCL-UHFFFAOYSA-N
XLogP9.77
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.28
LogP ≤ 59.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,6-dibromo-9-triphenylen-2-ylcarbazole?
The IUPAC name of 3,6-dibromo-9-triphenylen-2-ylcarbazole (CID 89492331) is 3,6-dibromo-9-triphenylen-2-ylcarbazole.
What is the SMILES notation for 3,6-dibromo-9-triphenylen-2-ylcarbazole?
The canonical SMILES for 3,6-dibromo-9-triphenylen-2-ylcarbazole is Brc1ccc2c(c1)c1cc(Br)ccc1n2-c1ccc2c3ccccc3c3ccccc3c2c1.
What is the InChIKey of 3,6-dibromo-9-triphenylen-2-ylcarbazole?
The InChIKey is SXVSFEPJEUWLCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H17Br2N/c31-18-9-13-29-27(15-18)28-16-19(32)10-14-30(28)33(29)20-11-12-25-23-7-2-1-5-21(23)22-6-3-4-8-24(22)26(25)17-20/h1-17H.
What are the key properties of 3,6-dibromo-9-triphenylen-2-ylcarbazole?
3,6-dibromo-9-triphenylen-2-ylcarbazole has a molecular weight of 551.28 g/mol, XLogP of 9.77, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dibromo-9-triphenylen-2-ylcarbazole is sourced from PubChem (CID 89492331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).