3-[3-bromo-5-[9-[4-(1-phenylindol-2-yl)phenyl]carbazol-3-yl]phenyl]-9-pyren-1-ylcarbazole

C66H40BrN3 — CID 122472449

IUPAC3-[3-bromo-5-[9-[4-(1-phenylindol-2-yl)phenyl]carbazol-3-yl]phenyl]-9-pyren-1-ylcarbazole
SMILESBrc1cc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(-c3cc4ccccc4n3-c3ccccc3)cc2)cc(-c2ccc3c(c2)c2ccccc2n3-c2ccc3ccc4cccc5ccc2c3c45)c1
InChIInChI=1S/C66H40BrN3/c67-50-36-48(35-49(37-50)46-28-34-63-57(39-46)54-17-6-9-20-60(54)70(63)61-32-26-44-22-21-42-12-10-13-43-25-31-55(61)66(44)65(42)43)45-27-33-62-56(38-45)53-16-5-8-19-59(53)69(62)52-29-23-41(24-30-52)64-40-47-11-4-7-18-58(47)68(64)51-14-2-1-3-15-51/h1-40H
InChIKeyRZBZSULWGRWDHF-UHFFFAOYSA-N
MW954.97 g/mol
LogP18.49
Rot. Bonds6

About 3-[3-bromo-5-[9-[4-(1-phenylindol-2-yl)phenyl]carbazol-3-yl]phenyl]-9-pyren-1-ylcarbazole

3-[3-bromo-5-[9-[4-(1-phenylindol-2-yl)phenyl]carbazol-3-yl]phenyl]-9-pyren-1-ylcarbazole (PubChem CID 122472449) has the molecular formula C66H40BrN3 and a molecular weight of 954.97 g/mol. Its IUPAC name is 3-[3-bromo-5-[9-[4-(1-phenylindol-2-yl)phenyl]carbazol-3-yl]phenyl]-9-pyren-1-ylcarbazole.

Molecular Properties

Compound Name3-[3-bromo-5-[9-[4-(1-phenylindol-2-yl)phenyl]carbazol-3-yl]phenyl]-9-pyren-1-ylcarbazole
PubChem CID122472449
Molecular FormulaC66H40BrN3
Molecular Weight954.97 g/mol
Exact Mass953.24
IUPAC Name3-[3-bromo-5-[9-[4-(1-phenylindol-2-yl)phenyl]carbazol-3-yl]phenyl]-9-pyren-1-ylcarbazole
SMILESBrc1cc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(-c3cc4ccccc4n3-c3ccccc3)cc2)cc(-c2ccc3c(c2)c2ccccc2n3-c2ccc3ccc4cccc5ccc2c3c45)c1
InChIInChI=1S/C66H40BrN3/c67-50-36-48(35-49(37-50)46-28-34-63-57(39-46)54-17-6-9-20-60(54)70(63)61-32-26-44-22-21-42-12-10-13-43-25-31-55(61)66(44)65(42)43)45-27-33-62-56(38-45)53-16-5-8-19-59(53)69(62)52-29-23-41(24-30-52)64-40-47-11-4-7-18-58(47)68(64)51-14-2-1-3-15-51/h1-40H
InChIKeyRZBZSULWGRWDHF-UHFFFAOYSA-N
XLogP18.49
TPSA14.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500954.97
LogP ≤ 518.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[3-bromo-5-[9-[4-(1-phenylindol-2-yl)phenyl]carbazol-3-yl]phenyl]-9-pyren-1-ylcarbazole?
The IUPAC name of 3-[3-bromo-5-[9-[4-(1-phenylindol-2-yl)phenyl]carbazol-3-yl]phenyl]-9-pyren-1-ylcarbazole (CID 122472449) is 3-[3-bromo-5-[9-[4-(1-phenylindol-2-yl)phenyl]carbazol-3-yl]phenyl]-9-pyren-1-ylcarbazole.
What is the SMILES notation for 3-[3-bromo-5-[9-[4-(1-phenylindol-2-yl)phenyl]carbazol-3-yl]phenyl]-9-pyren-1-ylcarbazole?
The canonical SMILES for 3-[3-bromo-5-[9-[4-(1-phenylindol-2-yl)phenyl]carbazol-3-yl]phenyl]-9-pyren-1-ylcarbazole is Brc1cc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(-c3cc4ccccc4n3-c3ccccc3)cc2)cc(-c2ccc3c(c2)c2ccccc2n3-c2ccc3ccc4cccc5ccc2c3c45)c1.
What is the InChIKey of 3-[3-bromo-5-[9-[4-(1-phenylindol-2-yl)phenyl]carbazol-3-yl]phenyl]-9-pyren-1-ylcarbazole?
The InChIKey is RZBZSULWGRWDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H40BrN3/c67-50-36-48(35-49(37-50)46-28-34-63-57(39-46)54-17-6-9-20-60(54)70(63)61-32-26-44-22-21-42-12-10-13-43-25-31-55(61)66(44)65(42)43)45-27-33-62-56(38-45)53-16-5-8-19-59(53)69(62)52-29-23-41(24-30-52)64-40-47-11-4-7-18-58(47)68(64)51-14-2-1-3-15-51/h1-40H.
What are the key properties of 3-[3-bromo-5-[9-[4-(1-phenylindol-2-yl)phenyl]carbazol-3-yl]phenyl]-9-pyren-1-ylcarbazole?
3-[3-bromo-5-[9-[4-(1-phenylindol-2-yl)phenyl]carbazol-3-yl]phenyl]-9-pyren-1-ylcarbazole has a molecular weight of 954.97 g/mol, XLogP of 18.49, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-bromo-5-[9-[4-(1-phenylindol-2-yl)phenyl]carbazol-3-yl]phenyl]-9-pyren-1-ylcarbazole is sourced from PubChem (CID 122472449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).