9-(8-bromo-6,11-dihydrotetracen-2-yl)-3,6-di(carbazol-9-yl)carbazole

C54H34BrN3 — CID 153411237

IUPAC9-(8-bromo-6,11-dihydrotetracen-2-yl)-3,6-di(carbazol-9-yl)carbazole
SMILESBrc1ccc2c(c1)Cc1cc3ccc(-n4c5ccc(-n6c7ccccc7c7ccccc76)cc5c5cc(-n6c7ccccc7c7ccccc76)ccc54)cc3cc1C2
InChIInChI=1S/C54H34BrN3/c55-39-19-17-33-25-36-28-38-30-40(20-18-34(38)26-35(36)27-37(33)29-39)56-53-23-21-41(57-49-13-5-1-9-43(49)44-10-2-6-14-50(44)57)31-47(53)48-32-42(22-24-54(48)56)58-51-15-7-3-11-45(51)46-12-4-8-16-52(46)58/h1-24,26,28-32H,25,27H2
InChIKeyXOEJPGGXNFAHKM-UHFFFAOYSA-N
MW804.79 g/mol
LogP14.39
Rot. Bonds3

About 9-(8-bromo-6,11-dihydrotetracen-2-yl)-3,6-di(carbazol-9-yl)carbazole

9-(8-bromo-6,11-dihydrotetracen-2-yl)-3,6-di(carbazol-9-yl)carbazole (PubChem CID 153411237) has the molecular formula C54H34BrN3 and a molecular weight of 804.79 g/mol. Its IUPAC name is 9-(8-bromo-6,11-dihydrotetracen-2-yl)-3,6-di(carbazol-9-yl)carbazole.

Molecular Properties

Compound Name9-(8-bromo-6,11-dihydrotetracen-2-yl)-3,6-di(carbazol-9-yl)carbazole
PubChem CID153411237
Molecular FormulaC54H34BrN3
Molecular Weight804.79 g/mol
Exact Mass803.19
IUPAC Name9-(8-bromo-6,11-dihydrotetracen-2-yl)-3,6-di(carbazol-9-yl)carbazole
SMILESBrc1ccc2c(c1)Cc1cc3ccc(-n4c5ccc(-n6c7ccccc7c7ccccc76)cc5c5cc(-n6c7ccccc7c7ccccc76)ccc54)cc3cc1C2
InChIInChI=1S/C54H34BrN3/c55-39-19-17-33-25-36-28-38-30-40(20-18-34(38)26-35(36)27-37(33)29-39)56-53-23-21-41(57-49-13-5-1-9-43(49)44-10-2-6-14-50(44)57)31-47(53)48-32-42(22-24-54(48)56)58-51-15-7-3-11-45(51)46-12-4-8-16-52(46)58/h1-24,26,28-32H,25,27H2
InChIKeyXOEJPGGXNFAHKM-UHFFFAOYSA-N
XLogP14.39
TPSA14.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.79
LogP ≤ 514.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-(8-bromo-6,11-dihydrotetracen-2-yl)-3,6-di(carbazol-9-yl)carbazole?
The IUPAC name of 9-(8-bromo-6,11-dihydrotetracen-2-yl)-3,6-di(carbazol-9-yl)carbazole (CID 153411237) is 9-(8-bromo-6,11-dihydrotetracen-2-yl)-3,6-di(carbazol-9-yl)carbazole.
What is the SMILES notation for 9-(8-bromo-6,11-dihydrotetracen-2-yl)-3,6-di(carbazol-9-yl)carbazole?
The canonical SMILES for 9-(8-bromo-6,11-dihydrotetracen-2-yl)-3,6-di(carbazol-9-yl)carbazole is Brc1ccc2c(c1)Cc1cc3ccc(-n4c5ccc(-n6c7ccccc7c7ccccc76)cc5c5cc(-n6c7ccccc7c7ccccc76)ccc54)cc3cc1C2.
What is the InChIKey of 9-(8-bromo-6,11-dihydrotetracen-2-yl)-3,6-di(carbazol-9-yl)carbazole?
The InChIKey is XOEJPGGXNFAHKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H34BrN3/c55-39-19-17-33-25-36-28-38-30-40(20-18-34(38)26-35(36)27-37(33)29-39)56-53-23-21-41(57-49-13-5-1-9-43(49)44-10-2-6-14-50(44)57)31-47(53)48-32-42(22-24-54(48)56)58-51-15-7-3-11-45(51)46-12-4-8-16-52(46)58/h1-24,26,28-32H,25,27H2.
What are the key properties of 9-(8-bromo-6,11-dihydrotetracen-2-yl)-3,6-di(carbazol-9-yl)carbazole?
9-(8-bromo-6,11-dihydrotetracen-2-yl)-3,6-di(carbazol-9-yl)carbazole has a molecular weight of 804.79 g/mol, XLogP of 14.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(8-bromo-6,11-dihydrotetracen-2-yl)-3,6-di(carbazol-9-yl)carbazole is sourced from PubChem (CID 153411237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).