3-[6-[3-bromo-5-(2-naphtho[1,2-b][1]benzothiol-8-ylphenyl)phenyl]naphthalen-2-yl]-9-phenylcarbazole

C56H34BrNS — CID 122666248

IUPAC3-[6-[3-bromo-5-(2-naphtho[1,2-b][1]benzothiol-8-ylphenyl)phenyl]naphthalen-2-yl]-9-phenylcarbazole
SMILESBrc1cc(-c2ccc3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)ccc3c2)cc(-c2ccccc2-c2ccc3sc4c5ccccc5ccc4c3c2)c1
InChIInChI=1S/C56H34BrNS/c57-44-31-42(30-43(32-44)47-14-7-6-13-46(47)41-24-27-55-52(34-41)50-25-22-35-10-4-5-15-48(35)56(50)59-55)39-21-20-36-28-38(19-18-37(36)29-39)40-23-26-54-51(33-40)49-16-8-9-17-53(49)58(54)45-11-2-1-3-12-45/h1-34H
InChIKeyNMBRYQNCHWKAEI-UHFFFAOYSA-N
MW832.87 g/mol
LogP16.89
Rot. Bonds5

About 3-[6-[3-bromo-5-(2-naphtho[1,2-b][1]benzothiol-8-ylphenyl)phenyl]naphthalen-2-yl]-9-phenylcarbazole

3-[6-[3-bromo-5-(2-naphtho[1,2-b][1]benzothiol-8-ylphenyl)phenyl]naphthalen-2-yl]-9-phenylcarbazole (PubChem CID 122666248) has the molecular formula C56H34BrNS and a molecular weight of 832.87 g/mol. Its IUPAC name is 3-[6-[3-bromo-5-(2-naphtho[1,2-b][1]benzothiol-8-ylphenyl)phenyl]naphthalen-2-yl]-9-phenylcarbazole.

Molecular Properties

Compound Name3-[6-[3-bromo-5-(2-naphtho[1,2-b][1]benzothiol-8-ylphenyl)phenyl]naphthalen-2-yl]-9-phenylcarbazole
PubChem CID122666248
Molecular FormulaC56H34BrNS
Molecular Weight832.87 g/mol
Exact Mass831.16
IUPAC Name3-[6-[3-bromo-5-(2-naphtho[1,2-b][1]benzothiol-8-ylphenyl)phenyl]naphthalen-2-yl]-9-phenylcarbazole
SMILESBrc1cc(-c2ccc3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)ccc3c2)cc(-c2ccccc2-c2ccc3sc4c5ccccc5ccc4c3c2)c1
InChIInChI=1S/C56H34BrNS/c57-44-31-42(30-43(32-44)47-14-7-6-13-46(47)41-24-27-55-52(34-41)50-25-22-35-10-4-5-15-48(35)56(50)59-55)39-21-20-36-28-38(19-18-37(36)29-39)40-23-26-54-51(33-40)49-16-8-9-17-53(49)58(54)45-11-2-1-3-12-45/h1-34H
InChIKeyNMBRYQNCHWKAEI-UHFFFAOYSA-N
XLogP16.89
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.87
LogP ≤ 516.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[3-bromo-5-(2-naphtho[1,2-b][1]benzothiol-8-ylphenyl)phenyl]naphthalen-2-yl]-9-phenylcarbazole?
The IUPAC name of 3-[6-[3-bromo-5-(2-naphtho[1,2-b][1]benzothiol-8-ylphenyl)phenyl]naphthalen-2-yl]-9-phenylcarbazole (CID 122666248) is 3-[6-[3-bromo-5-(2-naphtho[1,2-b][1]benzothiol-8-ylphenyl)phenyl]naphthalen-2-yl]-9-phenylcarbazole.
What is the SMILES notation for 3-[6-[3-bromo-5-(2-naphtho[1,2-b][1]benzothiol-8-ylphenyl)phenyl]naphthalen-2-yl]-9-phenylcarbazole?
The canonical SMILES for 3-[6-[3-bromo-5-(2-naphtho[1,2-b][1]benzothiol-8-ylphenyl)phenyl]naphthalen-2-yl]-9-phenylcarbazole is Brc1cc(-c2ccc3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)ccc3c2)cc(-c2ccccc2-c2ccc3sc4c5ccccc5ccc4c3c2)c1.
What is the InChIKey of 3-[6-[3-bromo-5-(2-naphtho[1,2-b][1]benzothiol-8-ylphenyl)phenyl]naphthalen-2-yl]-9-phenylcarbazole?
The InChIKey is NMBRYQNCHWKAEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H34BrNS/c57-44-31-42(30-43(32-44)47-14-7-6-13-46(47)41-24-27-55-52(34-41)50-25-22-35-10-4-5-15-48(35)56(50)59-55)39-21-20-36-28-38(19-18-37(36)29-39)40-23-26-54-51(33-40)49-16-8-9-17-53(49)58(54)45-11-2-1-3-12-45/h1-34H.
What are the key properties of 3-[6-[3-bromo-5-(2-naphtho[1,2-b][1]benzothiol-8-ylphenyl)phenyl]naphthalen-2-yl]-9-phenylcarbazole?
3-[6-[3-bromo-5-(2-naphtho[1,2-b][1]benzothiol-8-ylphenyl)phenyl]naphthalen-2-yl]-9-phenylcarbazole has a molecular weight of 832.87 g/mol, XLogP of 16.89, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[3-bromo-5-(2-naphtho[1,2-b][1]benzothiol-8-ylphenyl)phenyl]naphthalen-2-yl]-9-phenylcarbazole is sourced from PubChem (CID 122666248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).