2-[3-[3-[3-bromo-5-(9-naphtho[2,3-b][1]benzothiol-3-ylcarbazol-3-yl)phenyl]carbazol-9-yl]phenyl]-9-phenylcarbazole

C70H42BrN3S — CID 122472456

IUPAC2-[3-[3-[3-bromo-5-(9-naphtho[2,3-b][1]benzothiol-3-ylcarbazol-3-yl)phenyl]carbazol-9-yl]phenyl]-9-phenylcarbazole
SMILESBrc1cc(-c2ccc3c(c2)c2ccccc2n3-c2cccc(-c3ccc4c5ccccc5n(-c5ccccc5)c4c3)c2)cc(-c2ccc3c(c2)c2ccccc2n3-c2ccc3c(c2)sc2cc4ccccc4cc23)c1
InChIInChI=1S/C70H42BrN3S/c71-51-34-49(33-50(35-51)47-27-32-67-61(38-47)57-21-8-11-24-65(57)74(67)54-28-30-59-62-39-44-13-4-5-14-45(44)41-69(62)75-70(59)42-54)46-26-31-66-60(37-46)56-20-7-10-23-64(56)73(66)53-18-12-15-43(36-53)48-25-29-58-55-19-6-9-22-63(55)72(68(58)40-48)52-16-2-1-3-17-52/h1-42H
InChIKeyFBNBIZIGYPKCLV-UHFFFAOYSA-N
MW1037.10 g/mol
LogP20.26
Rot. Bonds6

About 2-[3-[3-[3-bromo-5-(9-naphtho[2,3-b][1]benzothiol-3-ylcarbazol-3-yl)phenyl]carbazol-9-yl]phenyl]-9-phenylcarbazole

2-[3-[3-[3-bromo-5-(9-naphtho[2,3-b][1]benzothiol-3-ylcarbazol-3-yl)phenyl]carbazol-9-yl]phenyl]-9-phenylcarbazole (PubChem CID 122472456) has the molecular formula C70H42BrN3S and a molecular weight of 1037.10 g/mol. Its IUPAC name is 2-[3-[3-[3-bromo-5-(9-naphtho[2,3-b][1]benzothiol-3-ylcarbazol-3-yl)phenyl]carbazol-9-yl]phenyl]-9-phenylcarbazole.

Molecular Properties

Compound Name2-[3-[3-[3-bromo-5-(9-naphtho[2,3-b][1]benzothiol-3-ylcarbazol-3-yl)phenyl]carbazol-9-yl]phenyl]-9-phenylcarbazole
PubChem CID122472456
Molecular FormulaC70H42BrN3S
Molecular Weight1037.10 g/mol
Exact Mass1035.23
IUPAC Name2-[3-[3-[3-bromo-5-(9-naphtho[2,3-b][1]benzothiol-3-ylcarbazol-3-yl)phenyl]carbazol-9-yl]phenyl]-9-phenylcarbazole
SMILESBrc1cc(-c2ccc3c(c2)c2ccccc2n3-c2cccc(-c3ccc4c5ccccc5n(-c5ccccc5)c4c3)c2)cc(-c2ccc3c(c2)c2ccccc2n3-c2ccc3c(c2)sc2cc4ccccc4cc23)c1
InChIInChI=1S/C70H42BrN3S/c71-51-34-49(33-50(35-51)47-27-32-67-61(38-47)57-21-8-11-24-65(57)74(67)54-28-30-59-62-39-44-13-4-5-14-45(44)41-69(62)75-70(59)42-54)46-26-31-66-60(37-46)56-20-7-10-23-64(56)73(66)53-18-12-15-43(36-53)48-25-29-58-55-19-6-9-22-63(55)72(68(58)40-48)52-16-2-1-3-17-52/h1-42H
InChIKeyFBNBIZIGYPKCLV-UHFFFAOYSA-N
XLogP20.26
TPSA14.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001037.10
LogP ≤ 520.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[3-bromo-5-(9-naphtho[2,3-b][1]benzothiol-3-ylcarbazol-3-yl)phenyl]carbazol-9-yl]phenyl]-9-phenylcarbazole?
The IUPAC name of 2-[3-[3-[3-bromo-5-(9-naphtho[2,3-b][1]benzothiol-3-ylcarbazol-3-yl)phenyl]carbazol-9-yl]phenyl]-9-phenylcarbazole (CID 122472456) is 2-[3-[3-[3-bromo-5-(9-naphtho[2,3-b][1]benzothiol-3-ylcarbazol-3-yl)phenyl]carbazol-9-yl]phenyl]-9-phenylcarbazole.
What is the SMILES notation for 2-[3-[3-[3-bromo-5-(9-naphtho[2,3-b][1]benzothiol-3-ylcarbazol-3-yl)phenyl]carbazol-9-yl]phenyl]-9-phenylcarbazole?
The canonical SMILES for 2-[3-[3-[3-bromo-5-(9-naphtho[2,3-b][1]benzothiol-3-ylcarbazol-3-yl)phenyl]carbazol-9-yl]phenyl]-9-phenylcarbazole is Brc1cc(-c2ccc3c(c2)c2ccccc2n3-c2cccc(-c3ccc4c5ccccc5n(-c5ccccc5)c4c3)c2)cc(-c2ccc3c(c2)c2ccccc2n3-c2ccc3c(c2)sc2cc4ccccc4cc23)c1.
What is the InChIKey of 2-[3-[3-[3-bromo-5-(9-naphtho[2,3-b][1]benzothiol-3-ylcarbazol-3-yl)phenyl]carbazol-9-yl]phenyl]-9-phenylcarbazole?
The InChIKey is FBNBIZIGYPKCLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H42BrN3S/c71-51-34-49(33-50(35-51)47-27-32-67-61(38-47)57-21-8-11-24-65(57)74(67)54-28-30-59-62-39-44-13-4-5-14-45(44)41-69(62)75-70(59)42-54)46-26-31-66-60(37-46)56-20-7-10-23-64(56)73(66)53-18-12-15-43(36-53)48-25-29-58-55-19-6-9-22-63(55)72(68(58)40-48)52-16-2-1-3-17-52/h1-42H.
What are the key properties of 2-[3-[3-[3-bromo-5-(9-naphtho[2,3-b][1]benzothiol-3-ylcarbazol-3-yl)phenyl]carbazol-9-yl]phenyl]-9-phenylcarbazole?
2-[3-[3-[3-bromo-5-(9-naphtho[2,3-b][1]benzothiol-3-ylcarbazol-3-yl)phenyl]carbazol-9-yl]phenyl]-9-phenylcarbazole has a molecular weight of 1037.10 g/mol, XLogP of 20.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[3-bromo-5-(9-naphtho[2,3-b][1]benzothiol-3-ylcarbazol-3-yl)phenyl]carbazol-9-yl]phenyl]-9-phenylcarbazole is sourced from PubChem (CID 122472456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).