3-[9-[4-[4,6-bis(4-bromophenyl)-1,3,5-triazin-2-yl]phenyl]carbazol-2-yl]-9-phenylcarbazole

C51H31Br2N5 — CID 121276817

IUPAC3-[9-[4-[4,6-bis(4-bromophenyl)-1,3,5-triazin-2-yl]phenyl]carbazol-2-yl]-9-phenylcarbazole
SMILESBrc1ccc(-c2nc(-c3ccc(Br)cc3)nc(-c3ccc(-n4c5ccccc5c5ccc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cc54)cc3)n2)cc1
InChIInChI=1S/C51H31Br2N5/c52-37-22-14-32(15-23-37)49-54-50(33-16-24-38(53)25-17-33)56-51(55-49)34-18-26-40(27-19-34)58-45-12-6-4-10-41(45)43-28-20-36(31-48(43)58)35-21-29-47-44(30-35)42-11-5-7-13-46(42)57(47)39-8-2-1-3-9-39/h1-31H
InChIKeyDSMOTLTWQBHHDQ-UHFFFAOYSA-N
MW873.65 g/mol
LogP14.26
Rot. Bonds6

About 3-[9-[4-[4,6-bis(4-bromophenyl)-1,3,5-triazin-2-yl]phenyl]carbazol-2-yl]-9-phenylcarbazole

3-[9-[4-[4,6-bis(4-bromophenyl)-1,3,5-triazin-2-yl]phenyl]carbazol-2-yl]-9-phenylcarbazole (PubChem CID 121276817) has the molecular formula C51H31Br2N5 and a molecular weight of 873.65 g/mol. Its IUPAC name is 3-[9-[4-[4,6-bis(4-bromophenyl)-1,3,5-triazin-2-yl]phenyl]carbazol-2-yl]-9-phenylcarbazole.

Molecular Properties

Compound Name3-[9-[4-[4,6-bis(4-bromophenyl)-1,3,5-triazin-2-yl]phenyl]carbazol-2-yl]-9-phenylcarbazole
PubChem CID121276817
Molecular FormulaC51H31Br2N5
Molecular Weight873.65 g/mol
Exact Mass871.09
IUPAC Name3-[9-[4-[4,6-bis(4-bromophenyl)-1,3,5-triazin-2-yl]phenyl]carbazol-2-yl]-9-phenylcarbazole
SMILESBrc1ccc(-c2nc(-c3ccc(Br)cc3)nc(-c3ccc(-n4c5ccccc5c5ccc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cc54)cc3)n2)cc1
InChIInChI=1S/C51H31Br2N5/c52-37-22-14-32(15-23-37)49-54-50(33-16-24-38(53)25-17-33)56-51(55-49)34-18-26-40(27-19-34)58-45-12-6-4-10-41(45)43-28-20-36(31-48(43)58)35-21-29-47-44(30-35)42-11-5-7-13-46(42)57(47)39-8-2-1-3-9-39/h1-31H
InChIKeyDSMOTLTWQBHHDQ-UHFFFAOYSA-N
XLogP14.26
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.65
LogP ≤ 514.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[9-[4-[4,6-bis(4-bromophenyl)-1,3,5-triazin-2-yl]phenyl]carbazol-2-yl]-9-phenylcarbazole?
The IUPAC name of 3-[9-[4-[4,6-bis(4-bromophenyl)-1,3,5-triazin-2-yl]phenyl]carbazol-2-yl]-9-phenylcarbazole (CID 121276817) is 3-[9-[4-[4,6-bis(4-bromophenyl)-1,3,5-triazin-2-yl]phenyl]carbazol-2-yl]-9-phenylcarbazole.
What is the SMILES notation for 3-[9-[4-[4,6-bis(4-bromophenyl)-1,3,5-triazin-2-yl]phenyl]carbazol-2-yl]-9-phenylcarbazole?
The canonical SMILES for 3-[9-[4-[4,6-bis(4-bromophenyl)-1,3,5-triazin-2-yl]phenyl]carbazol-2-yl]-9-phenylcarbazole is Brc1ccc(-c2nc(-c3ccc(Br)cc3)nc(-c3ccc(-n4c5ccccc5c5ccc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cc54)cc3)n2)cc1.
What is the InChIKey of 3-[9-[4-[4,6-bis(4-bromophenyl)-1,3,5-triazin-2-yl]phenyl]carbazol-2-yl]-9-phenylcarbazole?
The InChIKey is DSMOTLTWQBHHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31Br2N5/c52-37-22-14-32(15-23-37)49-54-50(33-16-24-38(53)25-17-33)56-51(55-49)34-18-26-40(27-19-34)58-45-12-6-4-10-41(45)43-28-20-36(31-48(43)58)35-21-29-47-44(30-35)42-11-5-7-13-46(42)57(47)39-8-2-1-3-9-39/h1-31H.
What are the key properties of 3-[9-[4-[4,6-bis(4-bromophenyl)-1,3,5-triazin-2-yl]phenyl]carbazol-2-yl]-9-phenylcarbazole?
3-[9-[4-[4,6-bis(4-bromophenyl)-1,3,5-triazin-2-yl]phenyl]carbazol-2-yl]-9-phenylcarbazole has a molecular weight of 873.65 g/mol, XLogP of 14.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[4-[4,6-bis(4-bromophenyl)-1,3,5-triazin-2-yl]phenyl]carbazol-2-yl]-9-phenylcarbazole is sourced from PubChem (CID 121276817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).