3,6-bis(6-bromo-9-dibenzofuran-2-ylcarbazol-3-yl)-9-phenylcarbazole

C66H37Br2N3O2 — CID 90347892

IUPAC3,6-bis(6-bromo-9-dibenzofuran-2-ylcarbazol-3-yl)-9-phenylcarbazole
SMILESBrc1ccc2c(c1)c1cc(-c3ccc4c(c3)c3cc(-c5ccc6c(c5)c5cc(Br)ccc5n6-c5ccc6oc7ccccc7c6c5)ccc3n4-c3ccccc3)ccc1n2-c1ccc2oc3ccccc3c2c1
InChIInChI=1S/C66H37Br2N3O2/c67-42-18-26-61-53(34-42)51-32-40(16-24-59(51)70(61)45-20-28-65-55(36-45)47-10-4-6-12-63(47)72-65)38-14-22-57-49(30-38)50-31-39(15-23-58(50)69(57)44-8-2-1-3-9-44)41-17-25-60-52(33-41)54-35-43(68)19-27-62(54)71(60)46-21-29-66-56(37-46)48-11-5-7-13-64(48)73-66/h1-37H
InChIKeyYPNGIHZRQNZMQO-UHFFFAOYSA-N
MW1063.85 g/mol
LogP19.64
Rot. Bonds5

About 3,6-bis(6-bromo-9-dibenzofuran-2-ylcarbazol-3-yl)-9-phenylcarbazole

3,6-bis(6-bromo-9-dibenzofuran-2-ylcarbazol-3-yl)-9-phenylcarbazole (PubChem CID 90347892) has the molecular formula C66H37Br2N3O2 and a molecular weight of 1063.85 g/mol. Its IUPAC name is 3,6-bis(6-bromo-9-dibenzofuran-2-ylcarbazol-3-yl)-9-phenylcarbazole.

Molecular Properties

Compound Name3,6-bis(6-bromo-9-dibenzofuran-2-ylcarbazol-3-yl)-9-phenylcarbazole
PubChem CID90347892
Molecular FormulaC66H37Br2N3O2
Molecular Weight1063.85 g/mol
Exact Mass1061.13
IUPAC Name3,6-bis(6-bromo-9-dibenzofuran-2-ylcarbazol-3-yl)-9-phenylcarbazole
SMILESBrc1ccc2c(c1)c1cc(-c3ccc4c(c3)c3cc(-c5ccc6c(c5)c5cc(Br)ccc5n6-c5ccc6oc7ccccc7c6c5)ccc3n4-c3ccccc3)ccc1n2-c1ccc2oc3ccccc3c2c1
InChIInChI=1S/C66H37Br2N3O2/c67-42-18-26-61-53(34-42)51-32-40(16-24-59(51)70(61)45-20-28-65-55(36-45)47-10-4-6-12-63(47)72-65)38-14-22-57-49(30-38)50-31-39(15-23-58(50)69(57)44-8-2-1-3-9-44)41-17-25-60-52(33-41)54-35-43(68)19-27-62(54)71(60)46-21-29-66-56(37-46)48-11-5-7-13-64(48)73-66/h1-37H
InChIKeyYPNGIHZRQNZMQO-UHFFFAOYSA-N
XLogP19.64
TPSA41.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001063.85
LogP ≤ 519.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,6-bis(6-bromo-9-dibenzofuran-2-ylcarbazol-3-yl)-9-phenylcarbazole?
The IUPAC name of 3,6-bis(6-bromo-9-dibenzofuran-2-ylcarbazol-3-yl)-9-phenylcarbazole (CID 90347892) is 3,6-bis(6-bromo-9-dibenzofuran-2-ylcarbazol-3-yl)-9-phenylcarbazole.
What is the SMILES notation for 3,6-bis(6-bromo-9-dibenzofuran-2-ylcarbazol-3-yl)-9-phenylcarbazole?
The canonical SMILES for 3,6-bis(6-bromo-9-dibenzofuran-2-ylcarbazol-3-yl)-9-phenylcarbazole is Brc1ccc2c(c1)c1cc(-c3ccc4c(c3)c3cc(-c5ccc6c(c5)c5cc(Br)ccc5n6-c5ccc6oc7ccccc7c6c5)ccc3n4-c3ccccc3)ccc1n2-c1ccc2oc3ccccc3c2c1.
What is the InChIKey of 3,6-bis(6-bromo-9-dibenzofuran-2-ylcarbazol-3-yl)-9-phenylcarbazole?
The InChIKey is YPNGIHZRQNZMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H37Br2N3O2/c67-42-18-26-61-53(34-42)51-32-40(16-24-59(51)70(61)45-20-28-65-55(36-45)47-10-4-6-12-63(47)72-65)38-14-22-57-49(30-38)50-31-39(15-23-58(50)69(57)44-8-2-1-3-9-44)41-17-25-60-52(33-41)54-35-43(68)19-27-62(54)71(60)46-21-29-66-56(37-46)48-11-5-7-13-64(48)73-66/h1-37H.
What are the key properties of 3,6-bis(6-bromo-9-dibenzofuran-2-ylcarbazol-3-yl)-9-phenylcarbazole?
3,6-bis(6-bromo-9-dibenzofuran-2-ylcarbazol-3-yl)-9-phenylcarbazole has a molecular weight of 1063.85 g/mol, XLogP of 19.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis(6-bromo-9-dibenzofuran-2-ylcarbazol-3-yl)-9-phenylcarbazole is sourced from PubChem (CID 90347892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).