N-[4-(3-bromophenyl)phenyl]-N-phenyl-22-(3-pyridin-2-ylphenyl)-12-thia-22-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16(21),17,19-undecaen-19-amine

C51H32BrN3S — CID 126702320

IUPACN-[4-(3-bromophenyl)phenyl]-N-phenyl-22-(3-pyridin-2-ylphenyl)-12-thia-22-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16(21),17,19-undecaen-19-amine
SMILESBrc1cccc(-c2ccc(N(c3ccccc3)c3ccc4c5cc6sc7c8ccccc8ccc7c6cc5n(-c5cccc(-c6ccccn6)c5)c4c3)cc2)c1
InChIInChI=1S/C51H32BrN3S/c52-37-13-8-11-35(28-37)33-19-22-39(23-20-33)54(38-14-2-1-3-15-38)41-24-26-43-45-32-50-46(44-25-21-34-10-4-5-17-42(34)51(44)56-50)31-49(45)55(48(43)30-41)40-16-9-12-36(29-40)47-18-6-7-27-53-47/h1-32H
InChIKeyMOENXAYFOMHDHI-UHFFFAOYSA-N
MW798.81 g/mol
LogP15.27
Rot. Bonds6

About N-[4-(3-bromophenyl)phenyl]-N-phenyl-22-(3-pyridin-2-ylphenyl)-12-thia-22-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16(21),17,19-undecaen-19-amine

N-[4-(3-bromophenyl)phenyl]-N-phenyl-22-(3-pyridin-2-ylphenyl)-12-thia-22-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16(21),17,19-undecaen-19-amine (PubChem CID 126702320) has the molecular formula C51H32BrN3S and a molecular weight of 798.81 g/mol. Its IUPAC name is N-[4-(3-bromophenyl)phenyl]-N-phenyl-22-(3-pyridin-2-ylphenyl)-12-thia-22-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16(21),17,19-undecaen-19-amine.

Molecular Properties

Compound NameN-[4-(3-bromophenyl)phenyl]-N-phenyl-22-(3-pyridin-2-ylphenyl)-12-thia-22-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16(21),17,19-undecaen-19-amine
PubChem CID126702320
Molecular FormulaC51H32BrN3S
Molecular Weight798.81 g/mol
Exact Mass797.15
IUPAC NameN-[4-(3-bromophenyl)phenyl]-N-phenyl-22-(3-pyridin-2-ylphenyl)-12-thia-22-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16(21),17,19-undecaen-19-amine
SMILESBrc1cccc(-c2ccc(N(c3ccccc3)c3ccc4c5cc6sc7c8ccccc8ccc7c6cc5n(-c5cccc(-c6ccccn6)c5)c4c3)cc2)c1
InChIInChI=1S/C51H32BrN3S/c52-37-13-8-11-35(28-37)33-19-22-39(23-20-33)54(38-14-2-1-3-15-38)41-24-26-43-45-32-50-46(44-25-21-34-10-4-5-17-42(34)51(44)56-50)31-49(45)55(48(43)30-41)40-16-9-12-36(29-40)47-18-6-7-27-53-47/h1-32H
InChIKeyMOENXAYFOMHDHI-UHFFFAOYSA-N
XLogP15.27
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.81
LogP ≤ 515.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-[4-(3-bromophenyl)phenyl]-N-phenyl-22-(3-pyridin-2-ylphenyl)-12-thia-22-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16(21),17,19-undecaen-19-amine with MolForge

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CID 167617169

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-bromophenyl)phenyl]-N-phenyl-22-(3-pyridin-2-ylphenyl)-12-thia-22-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16(21),17,19-undecaen-19-amine?
The IUPAC name of N-[4-(3-bromophenyl)phenyl]-N-phenyl-22-(3-pyridin-2-ylphenyl)-12-thia-22-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16(21),17,19-undecaen-19-amine (CID 126702320) is N-[4-(3-bromophenyl)phenyl]-N-phenyl-22-(3-pyridin-2-ylphenyl)-12-thia-22-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16(21),17,19-undecaen-19-amine.
What is the SMILES notation for N-[4-(3-bromophenyl)phenyl]-N-phenyl-22-(3-pyridin-2-ylphenyl)-12-thia-22-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16(21),17,19-undecaen-19-amine?
The canonical SMILES for N-[4-(3-bromophenyl)phenyl]-N-phenyl-22-(3-pyridin-2-ylphenyl)-12-thia-22-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16(21),17,19-undecaen-19-amine is Brc1cccc(-c2ccc(N(c3ccccc3)c3ccc4c5cc6sc7c8ccccc8ccc7c6cc5n(-c5cccc(-c6ccccn6)c5)c4c3)cc2)c1.
What is the InChIKey of N-[4-(3-bromophenyl)phenyl]-N-phenyl-22-(3-pyridin-2-ylphenyl)-12-thia-22-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16(21),17,19-undecaen-19-amine?
The InChIKey is MOENXAYFOMHDHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H32BrN3S/c52-37-13-8-11-35(28-37)33-19-22-39(23-20-33)54(38-14-2-1-3-15-38)41-24-26-43-45-32-50-46(44-25-21-34-10-4-5-17-42(34)51(44)56-50)31-49(45)55(48(43)30-41)40-16-9-12-36(29-40)47-18-6-7-27-53-47/h1-32H.
What are the key properties of N-[4-(3-bromophenyl)phenyl]-N-phenyl-22-(3-pyridin-2-ylphenyl)-12-thia-22-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16(21),17,19-undecaen-19-amine?
N-[4-(3-bromophenyl)phenyl]-N-phenyl-22-(3-pyridin-2-ylphenyl)-12-thia-22-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16(21),17,19-undecaen-19-amine has a molecular weight of 798.81 g/mol, XLogP of 15.27, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-bromophenyl)phenyl]-N-phenyl-22-(3-pyridin-2-ylphenyl)-12-thia-22-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16(21),17,19-undecaen-19-amine is sourced from PubChem (CID 126702320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).