9-[4-[4,6-bis[4-(3-bromocarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-3,6-ditert-butylcarbazole

C65H50Br2N6 — CID 88592452

IUPAC9-[4-[4,6-bis[4-(3-bromocarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-3,6-ditert-butylcarbazole
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(-c2nc(-c3ccc(-n4c5ccccc5c5cc(Br)ccc54)cc3)nc(-c3ccc(-n4c5ccccc5c5cc(Br)ccc54)cc3)n2)cc1
InChIInChI=1S/C65H50Br2N6/c1-64(2,3)42-21-31-57-51(35-42)52-36-43(65(4,5)6)22-32-58(52)73(57)48-29-19-41(20-30-48)63-69-61(39-15-25-46(26-16-39)71-55-13-9-7-11-49(55)53-37-44(66)23-33-59(53)71)68-62(70-63)40-17-27-47(28-18-40)72-56-14-10-8-12-50(56)54-38-45(67)24-34-60(54)72/h7-38H,1-6H3
InChIKeyURRYWDXJINOXTH-UHFFFAOYSA-N
MW1074.96 g/mol
LogP18.28
Rot. Bonds6

About 9-[4-[4,6-bis[4-(3-bromocarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-3,6-ditert-butylcarbazole

9-[4-[4,6-bis[4-(3-bromocarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-3,6-ditert-butylcarbazole (PubChem CID 88592452) has the molecular formula C65H50Br2N6 and a molecular weight of 1074.96 g/mol. Its IUPAC name is 9-[4-[4,6-bis[4-(3-bromocarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-3,6-ditert-butylcarbazole.

Molecular Properties

Compound Name9-[4-[4,6-bis[4-(3-bromocarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-3,6-ditert-butylcarbazole
PubChem CID88592452
Molecular FormulaC65H50Br2N6
Molecular Weight1074.96 g/mol
Exact Mass1072.25
IUPAC Name9-[4-[4,6-bis[4-(3-bromocarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-3,6-ditert-butylcarbazole
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(-c2nc(-c3ccc(-n4c5ccccc5c5cc(Br)ccc54)cc3)nc(-c3ccc(-n4c5ccccc5c5cc(Br)ccc54)cc3)n2)cc1
InChIInChI=1S/C65H50Br2N6/c1-64(2,3)42-21-31-57-51(35-42)52-36-43(65(4,5)6)22-32-58(52)73(57)48-29-19-41(20-30-48)63-69-61(39-15-25-46(26-16-39)71-55-13-9-7-11-49(55)53-37-44(66)23-33-59(53)71)68-62(70-63)40-17-27-47(28-18-40)72-56-14-10-8-12-50(56)54-38-45(67)24-34-60(54)72/h7-38H,1-6H3
InChIKeyURRYWDXJINOXTH-UHFFFAOYSA-N
XLogP18.28
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001074.96
LogP ≤ 518.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 9-[4-[4,6-bis[4-(3-bromocarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-3,6-ditert-butylcarbazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-[4-[4,6-bis[4-(3-bromocarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-3,6-ditert-butylcarbazole?
The IUPAC name of 9-[4-[4,6-bis[4-(3-bromocarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-3,6-ditert-butylcarbazole (CID 88592452) is 9-[4-[4,6-bis[4-(3-bromocarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-3,6-ditert-butylcarbazole.
What is the SMILES notation for 9-[4-[4,6-bis[4-(3-bromocarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-3,6-ditert-butylcarbazole?
The canonical SMILES for 9-[4-[4,6-bis[4-(3-bromocarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-3,6-ditert-butylcarbazole is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(-c2nc(-c3ccc(-n4c5ccccc5c5cc(Br)ccc54)cc3)nc(-c3ccc(-n4c5ccccc5c5cc(Br)ccc54)cc3)n2)cc1.
What is the InChIKey of 9-[4-[4,6-bis[4-(3-bromocarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-3,6-ditert-butylcarbazole?
The InChIKey is URRYWDXJINOXTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H50Br2N6/c1-64(2,3)42-21-31-57-51(35-42)52-36-43(65(4,5)6)22-32-58(52)73(57)48-29-19-41(20-30-48)63-69-61(39-15-25-46(26-16-39)71-55-13-9-7-11-49(55)53-37-44(66)23-33-59(53)71)68-62(70-63)40-17-27-47(28-18-40)72-56-14-10-8-12-50(56)54-38-45(67)24-34-60(54)72/h7-38H,1-6H3.
What are the key properties of 9-[4-[4,6-bis[4-(3-bromocarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-3,6-ditert-butylcarbazole?
9-[4-[4,6-bis[4-(3-bromocarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-3,6-ditert-butylcarbazole has a molecular weight of 1074.96 g/mol, XLogP of 18.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[4,6-bis[4-(3-bromocarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-3,6-ditert-butylcarbazole is sourced from PubChem (CID 88592452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).