20-(4-bromo-3-fluorophenyl)-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene

C30H19BrFN — CID 172522385

IUPAC20-(4-bromo-3-fluorophenyl)-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene
SMILESFc1cc(-n2c3ccccc3c3ccccc3c3ccccc3c3ccccc32)ccc1Br
InChIInChI=1S/C30H19BrFN/c31-27-18-17-20(19-28(27)32)33-29-15-7-5-13-25(29)23-11-3-1-9-21(23)22-10-2-4-12-24(22)26-14-6-8-16-30(26)33/h1-19H
InChIKeySMRTXNRFFFFXBN-UHFFFAOYSA-N
MW492.39 g/mol
LogP9.12
Rot. Bonds1

About 20-(4-bromo-3-fluorophenyl)-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene

20-(4-bromo-3-fluorophenyl)-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene (PubChem CID 172522385) has the molecular formula C30H19BrFN and a molecular weight of 492.39 g/mol. Its IUPAC name is 20-(4-bromo-3-fluorophenyl)-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene.

Molecular Properties

Compound Name20-(4-bromo-3-fluorophenyl)-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene
PubChem CID172522385
Molecular FormulaC30H19BrFN
Molecular Weight492.39 g/mol
Exact Mass491.07
IUPAC Name20-(4-bromo-3-fluorophenyl)-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene
SMILESFc1cc(-n2c3ccccc3c3ccccc3c3ccccc3c3ccccc32)ccc1Br
InChIInChI=1S/C30H19BrFN/c31-27-18-17-20(19-28(27)32)33-29-15-7-5-13-25(29)23-11-3-1-9-21(23)22-10-2-4-12-24(22)26-14-6-8-16-30(26)33/h1-19H
InChIKeySMRTXNRFFFFXBN-UHFFFAOYSA-N
XLogP9.12
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.39
LogP ≤ 59.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 20-(4-bromo-3-fluorophenyl)-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene with MolForge

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Related Compounds

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CID 166009559
9-[6-bromo-7-(3-bromo-6-carbazol-9-ylnaphthalen-2-yl)naphthalen-2-yl]carbazole
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9-(3-carbazol-9-yl-5-fluorophenyl)carbazole
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5,7-di(triphenylen-2-yl)indolo[2,3-b]carbazole
CID 166009487
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CID 102109316
2-carbazol-9-yl-9-(9-triphenylen-2-ylcarbazol-3-yl)carbazole
CID 121274428
9-(4-ethenyl-3,5-difluorophenyl)carbazole
CID 164577686
9-[4-(2,4-difluorophenyl)phenyl]carbazole
CID 122431328
9-(3-carbazol-9-ylphenyl)carbazole;methane
CID 157215827
2-carbazol-9-yl-9-phenylcarbazole
CID 118335086
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CID 146337769

Frequently Asked Questions

What is the IUPAC name of 20-(4-bromo-3-fluorophenyl)-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene?
The IUPAC name of 20-(4-bromo-3-fluorophenyl)-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene (CID 172522385) is 20-(4-bromo-3-fluorophenyl)-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene.
What is the SMILES notation for 20-(4-bromo-3-fluorophenyl)-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene?
The canonical SMILES for 20-(4-bromo-3-fluorophenyl)-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene is Fc1cc(-n2c3ccccc3c3ccccc3c3ccccc3c3ccccc32)ccc1Br.
What is the InChIKey of 20-(4-bromo-3-fluorophenyl)-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene?
The InChIKey is SMRTXNRFFFFXBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19BrFN/c31-27-18-17-20(19-28(27)32)33-29-15-7-5-13-25(29)23-11-3-1-9-21(23)22-10-2-4-12-24(22)26-14-6-8-16-30(26)33/h1-19H.
What are the key properties of 20-(4-bromo-3-fluorophenyl)-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene?
20-(4-bromo-3-fluorophenyl)-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene has a molecular weight of 492.39 g/mol, XLogP of 9.12, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 20-(4-bromo-3-fluorophenyl)-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene is sourced from PubChem (CID 172522385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).